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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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/H118-9c01a604/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H118-9c01a604/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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -405.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054829 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.204 local terms energy: -131.637464 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 21.499 (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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078606 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.236 local terms energy: -116.688851 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 12.451 (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: 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -430.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207299 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.789 local terms energy: -128.306198 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 28.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.784942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533032 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -108.007 Base-Backbone interact. energy: 3.966 local terms energy: -113.276115 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.279 (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: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -442.940025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.940025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.334839 (E_RNA) where: Base-Base interactions energy: -332.251 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.197 local terms energy: -124.886825 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 14.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -418.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.249192 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.623 local terms energy: -105.728295 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (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: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -432.873025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.873025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.207046 (E_RNA) where: Base-Base interactions energy: -314.183 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.553 local terms energy: -138.470387 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 20.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -384.672991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964849 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -111.593 Base-Backbone interact. energy: 0.207 local terms energy: -118.752075 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 15.292 (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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -415.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237395 (E_RNA) where: Base-Base interactions energy: -321.641 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.558 local terms energy: -105.037820 where: bonds (distance) C4'-P energy: -7.874 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 11.882 (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: 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -456.952391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.952391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.720481 (E_RNA) where: Base-Base interactions energy: -349.291 where: short stacking energy: -140.383 Base-Backbone interact. energy: -1.125 local terms energy: -128.304397 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 21.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -472.769777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.769777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.450977 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.297 local terms energy: -127.508980 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 11.681 (S_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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -421.256489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.256489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.198778 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.508 local terms energy: -117.829446 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -473.901954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.055023 (E_RNA) where: Base-Base interactions energy: -351.600 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.204 local terms energy: -132.251653 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -448.448897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.448897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.920118 (E_RNA) where: Base-Base interactions energy: -339.800 where: short stacking energy: -132.614 Base-Backbone interact. energy: -1.251 local terms energy: -126.868891 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 19.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -446.440443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.440443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.972387 (E_RNA) where: Base-Base interactions energy: -330.884 where: short stacking energy: -132.226 Base-Backbone interact. energy: -1.040 local terms energy: -123.047733 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 8.532 (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: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -457.583576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.583576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.150967 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.312 local terms energy: -126.982550 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -481.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142629 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.333 local terms energy: -114.662869 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -455.044124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.044124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.380765 (E_RNA) where: Base-Base interactions energy: -352.615 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.818 local terms energy: -110.947816 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 9.337 (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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -422.442845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.442845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.663750 (E_RNA) where: Base-Base interactions energy: -325.778 where: short stacking energy: -130.445 Base-Backbone interact. energy: -1.376 local terms energy: -114.510298 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 19.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -452.338211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.338211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.638657 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -125.906 Base-Backbone interact. energy: 2.436 local terms energy: -105.084948 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -528.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591946 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.229 local terms energy: -138.405857 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 3.998 (S_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: 12 Temperature: 0.950000 Total energy: -530.824471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.824471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.475528 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.066 local terms energy: -149.712662 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -40.309 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: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -479.004720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.004720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.326454 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.477 local terms energy: -135.848969 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -504.939113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.939113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.127019 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.042 local terms energy: -150.492608 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -477.932575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682987 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.035 local terms energy: -127.221117 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 2.750 (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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -459.483826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.483826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.774224 (E_RNA) where: Base-Base interactions energy: -340.102 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.802 local terms energy: -128.869839 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 10.290 (S_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: 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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -494.794499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.794499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.183598 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.032 local terms energy: -141.096149 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 2.389 (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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -414.533811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.533811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.908341 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.671 local terms energy: -117.444571 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 21.375 (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: 13 Temperature: 0.900000 Total energy: -534.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955931 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.342 local terms energy: -141.187275 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.796 (S_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: 13 Temperature: 0.950000 Total energy: -487.302560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.302560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.349222 (E_RNA) where: Base-Base interactions energy: -360.210 where: short stacking energy: -136.053 Base-Backbone interact. energy: 0.645 local terms energy: -133.542649 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 5.047 (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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -519.498505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.498505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.377066 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.451 local terms energy: -144.768370 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 4.879 (S_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: 13 Temperature: 1.050000 Total energy: -509.724824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.724824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.887948 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -153.664 Base-Backbone interact. energy: 0.710 local terms energy: -144.335393 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -475.052612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.052612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.502468 (E_RNA) where: Base-Base interactions energy: -348.744 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.860 local terms energy: -131.898529 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -35.975 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -470.262656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081948 (E_RNA) where: Base-Base interactions energy: -348.990 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.099 local terms energy: -126.992050 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -494.711552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.711552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.732228 (E_RNA) where: Base-Base interactions energy: -367.760 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.009 local terms energy: -127.963161 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -398.880031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.880031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.973042 (E_RNA) where: Base-Base interactions energy: -306.249 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.681 local terms energy: -111.042360 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 19.093 (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: 13 Temperature: 1.350000 Total energy: -399.421814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.421814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.250473 (E_RNA) where: Base-Base interactions energy: -308.571 where: short stacking energy: -116.229 Base-Backbone interact. energy: -0.628 local terms energy: -111.051550 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 20.829 (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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -505.380552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.380552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.795852 (E_RNA) where: Base-Base interactions energy: -365.984 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.721 local terms energy: -144.090456 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.541585 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -141.366 Base-Backbone interact. energy: 0.411 local terms energy: -149.913306 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 4.960 (S_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: 14 Temperature: 1.000000 Total energy: -514.631474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.631474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.894913 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.146 local terms energy: -133.351152 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -494.724784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.065991 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -144.808 Base-Backbone interact. energy: 1.304 local terms energy: -138.724128 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 8.341 (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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -497.094380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.094380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.277057 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -145.346 Base-Backbone interact. energy: 1.748 local terms energy: -123.353247 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -476.186065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.186065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.506478 (E_RNA) where: Base-Base interactions energy: -342.793 where: short stacking energy: -130.540 Base-Backbone interact. energy: 0.378 local terms energy: -141.091574 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -496.292308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.292308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.667689 (E_RNA) where: Base-Base interactions energy: -363.876 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.225 local terms energy: -134.566064 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -471.768698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.768698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.105875 (E_RNA) where: Base-Base interactions energy: -338.220 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.056 local terms energy: -138.829803 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 5.337 (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: 14 Temperature: 1.300000 Total energy: -436.720847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.720847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.939273 (E_RNA) where: Base-Base interactions energy: -329.362 where: short stacking energy: -119.774 Base-Backbone interact. energy: 1.496 local terms energy: -119.104631 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -413.688967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.688967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.054559 (E_RNA) where: Base-Base interactions energy: -301.973 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.387 local terms energy: -131.694536 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 20.366 (S_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: 15 Temperature: 0.900000 Total energy: -507.450230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.450230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.980919 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.613 local terms energy: -141.057988 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -526.362338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.362338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275496 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -146.285 Base-Backbone interact. energy: -1.014 local terms energy: -145.955807 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 5.913 (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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -511.991323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.991323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.692370 (E_RNA) where: Base-Base interactions energy: -374.458 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.242 local terms energy: -141.991957 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -498.895956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.895956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464591 (E_RNA) where: Base-Base interactions energy: -372.879 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.603 local terms energy: -127.034114 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -491.366322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.366322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955220 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -140.400 Base-Backbone interact. energy: 0.410 local terms energy: -131.857710 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -513.871418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.871418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.378568 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.067 local terms energy: -136.209364 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 1.507 (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: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -470.428794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.428794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.096195 (E_RNA) where: Base-Base interactions energy: -352.418 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.501 local terms energy: -132.176771 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 14.667 (S_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: 15 Temperature: 1.250000 Total energy: -502.693636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.693636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806292 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -144.953 Base-Backbone interact. energy: 1.993 local terms energy: -137.812003 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 11.113 (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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -460.964155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.964155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.025270 (E_RNA) where: Base-Base interactions energy: -337.689 where: short stacking energy: -125.970 Base-Backbone interact. energy: 0.921 local terms energy: -127.257757 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -402.376640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.376640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.488402 (E_RNA) where: Base-Base interactions energy: -307.520 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.907 local terms energy: -117.061554 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 23.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -539.038166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.038166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.325114 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.989 local terms energy: -160.706418 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 5.287 (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: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -513.559103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.559103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.042630 (E_RNA) where: Base-Base interactions energy: -371.923 where: short stacking energy: -143.639 Base-Backbone interact. energy: -1.189 local terms energy: -146.930935 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -511.133690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.133690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.927320 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.258 local terms energy: -134.476238 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -508.117198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.117198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129996 (E_RNA) where: Base-Base interactions energy: -373.845 where: short stacking energy: -143.440 Base-Backbone interact. energy: 1.373 local terms energy: -139.657484 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -515.072333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.072333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.993920 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -147.034 Base-Backbone interact. energy: 0.158 local terms energy: -142.412019 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -492.239565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.239565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944547 (E_RNA) where: Base-Base interactions energy: -364.643 where: short stacking energy: -135.289 Base-Backbone interact. energy: 0.603 local terms energy: -130.904082 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 2.705 (S_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: -514.234383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.234383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.919857 (E_RNA) where: Base-Base interactions energy: -384.618 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.125 local terms energy: -143.935768 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 13.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -448.592731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.592731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.477715 (E_RNA) where: Base-Base interactions energy: -324.840 where: short stacking energy: -125.239 Base-Backbone interact. energy: -1.194 local terms energy: -132.444015 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -458.641803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.655407 (E_RNA) where: Base-Base interactions energy: -338.424 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.349 local terms energy: -129.882584 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 10.014 (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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -397.448489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.448489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.540087 (E_RNA) where: Base-Base interactions energy: -301.503 where: short stacking energy: -121.801 Base-Backbone interact. energy: -0.651 local terms energy: -116.386129 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 21.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -513.456696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.456696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.362844 (E_RNA) where: Base-Base interactions energy: -383.361 where: short stacking energy: -142.969 Base-Backbone interact. energy: 0.299 local terms energy: -135.300723 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 4.906 (S_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: 17 Temperature: 0.950000 Total energy: -526.785459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.785459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333076 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.341 local terms energy: -138.105371 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -504.871124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.667185 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -145.051 Base-Backbone interact. energy: -1.109 local terms energy: -146.367918 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -531.373670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.241633 (E_RNA) where: Base-Base interactions energy: -387.215 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.078 local terms energy: -144.948220 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -516.801363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.801363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476610 (E_RNA) where: Base-Base interactions energy: -373.266 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.477 local terms energy: -148.733646 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -506.647175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.647175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.340477 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -146.930 Base-Backbone interact. energy: -0.346 local terms energy: -139.191109 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -487.451516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.451516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.169469 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -136.269 Base-Backbone interact. energy: 0.539 local terms energy: -125.207818 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -484.470166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.470166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.924642 (E_RNA) where: Base-Base interactions energy: -353.318 where: short stacking energy: -125.037 Base-Backbone interact. energy: -0.255 local terms energy: -135.352292 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -437.545335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.545335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.284805 (E_RNA) where: Base-Base interactions energy: -318.825 where: short stacking energy: -116.985 Base-Backbone interact. energy: 0.366 local terms energy: -125.825879 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -404.242327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.480013 (E_RNA) where: Base-Base interactions energy: -311.306 where: short stacking energy: -118.087 Base-Backbone interact. energy: 0.502 local terms energy: -116.676505 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 23.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -537.172948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.172948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944813 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.289 local terms energy: -143.534037 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -514.877448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.877448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.189231 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.442 local terms energy: -138.017806 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -535.276867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.276867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.082709 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.093 local terms energy: -135.580253 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -492.023214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.023214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.115408 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -136.108 Base-Backbone interact. energy: -0.222 local terms energy: -129.639760 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -506.737144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.737144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.160737 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.074 local terms energy: -136.597708 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 13.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -511.399462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.399462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.290744 (E_RNA) where: Base-Base interactions energy: -390.080 where: short stacking energy: -144.459 Base-Backbone interact. energy: -0.023 local terms energy: -123.594041 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.891 (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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -473.311283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.311283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.308176 (E_RNA) where: Base-Base interactions energy: -350.975 where: short stacking energy: -130.209 Base-Backbone interact. energy: -0.241 local terms energy: -125.091941 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -495.118025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.118025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272338 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -130.971 Base-Backbone interact. energy: 2.860 local terms energy: -138.280915 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -423.843482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.843482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.672930 (E_RNA) where: Base-Base interactions energy: -319.220 where: short stacking energy: -127.508 Base-Backbone interact. energy: -1.135 local terms energy: -124.317961 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 20.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -420.291236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.291236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.401645 (E_RNA) where: Base-Base interactions energy: -311.548 where: short stacking energy: -118.684 Base-Backbone interact. energy: 3.084 local terms energy: -121.937534 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -530.050445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.050445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.802551 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -152.719 Base-Backbone interact. energy: 0.579 local terms energy: -140.300348 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -538.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.322402 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.064 local terms energy: -149.087282 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -516.477352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.915860 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -140.354 Base-Backbone interact. energy: -1.124 local terms energy: -143.952154 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -517.473056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.473056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.990159 (E_RNA) where: Base-Base interactions energy: -392.667 where: short stacking energy: -153.650 Base-Backbone interact. energy: 1.754 local terms energy: -138.589429 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -505.735594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.735594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.818741 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.466 local terms energy: -136.696307 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -487.799114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.394602 (E_RNA) where: Base-Base interactions energy: -358.698 where: short stacking energy: -133.872 Base-Backbone interact. energy: -0.048 local terms energy: -138.649177 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 9.595 (S_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: 19 Temperature: 1.200000 Total energy: -527.298912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.298912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.254551 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -146.689 Base-Backbone interact. energy: 0.352 local terms energy: -147.716383 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 4.956 (S_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: 19 Temperature: 1.250000 Total energy: -477.999126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131970 (E_RNA) where: Base-Base interactions energy: -355.357 where: short stacking energy: -129.169 Base-Backbone interact. energy: 3.033 local terms energy: -126.807405 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -421.198723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.198723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.217043 (E_RNA) where: Base-Base interactions energy: -329.453 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.882 local terms energy: -112.882530 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -35.255 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: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -416.203551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.203551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.580552 (E_RNA) where: Base-Base interactions energy: -305.842 where: short stacking energy: -120.872 Base-Backbone interact. energy: 1.135 local terms energy: -125.873325 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 14.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -541.109320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.109320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.760761 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.145 local terms energy: -131.117100 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -551.185131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.436432 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -151.718 Base-Backbone interact. energy: 0.573 local terms energy: -158.355076 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -521.341113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.341113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.407414 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -148.512 Base-Backbone interact. energy: 0.328 local terms energy: -151.584503 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 13.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -505.163851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.236090 (E_RNA) where: Base-Base interactions energy: -371.031 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.604 local terms energy: -136.600379 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -498.639551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.639551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.538833 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.012 local terms energy: -137.425236 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -474.200385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.200385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.141128 (E_RNA) where: Base-Base interactions energy: -346.664 where: short stacking energy: -125.917 Base-Backbone interact. energy: -0.520 local terms energy: -136.957702 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 9.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -552.977535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.977535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321198 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.163 local terms energy: -144.845396 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -498.843759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.843759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.818275 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -138.996 Base-Backbone interact. energy: -1.013 local terms energy: -116.355394 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -434.935811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.935811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.897133 (E_RNA) where: Base-Base interactions energy: -330.042 where: short stacking energy: -122.903 Base-Backbone interact. energy: 4.220 local terms energy: -121.075178 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 11.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -405.529687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.529687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.515038 (E_RNA) where: Base-Base interactions energy: -309.098 where: short stacking energy: -119.823 Base-Backbone interact. energy: 1.231 local terms energy: -119.647637 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 21.985 (S_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: 21 Temperature: 0.900000 Total energy: -544.508228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.508228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.856201 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.798 local terms energy: -156.034316 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -545.411747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.411747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697659 (E_RNA) where: Base-Base interactions energy: -398.135 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.345 local terms energy: -149.217989 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.230617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.230617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.988502 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.746 local terms energy: -143.722383 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -519.434490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.434490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.981765 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -142.427 Base-Backbone interact. energy: -1.024 local terms energy: -136.411854 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -495.238946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.238946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.838986 (E_RNA) where: Base-Base interactions energy: -362.134 where: short stacking energy: -142.039 Base-Backbone interact. energy: 0.078 local terms energy: -138.782909 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -577.595860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.595860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776354 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.282 local terms energy: -152.535783 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -472.562893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.562893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260958 (E_RNA) where: Base-Base interactions energy: -356.900 where: short stacking energy: -132.956 Base-Backbone interact. energy: -1.072 local terms energy: -121.288950 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 6.698 (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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -513.161510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.729340 (E_RNA) where: Base-Base interactions energy: -397.079 where: short stacking energy: -149.062 Base-Backbone interact. energy: -1.148 local terms energy: -115.501622 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -443.933193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.933193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.414989 (E_RNA) where: Base-Base interactions energy: -336.520 where: short stacking energy: -124.024 Base-Backbone interact. energy: -1.157 local terms energy: -116.737777 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 10.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -401.063850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.063850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.355316 (E_RNA) where: Base-Base interactions energy: -313.713 where: short stacking energy: -123.177 Base-Backbone interact. energy: -0.902 local terms energy: -110.739750 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 24.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -555.095941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.095941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.030224 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.742 local terms energy: -149.873441 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -524.341273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.341273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.250186 (E_RNA) where: Base-Base interactions energy: -381.609 where: short stacking energy: -133.775 Base-Backbone interact. energy: -0.442 local terms energy: -148.403140 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -529.937348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.937348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844452 (E_RNA) where: Base-Base interactions energy: -394.645 where: short stacking energy: -148.650 Base-Backbone interact. energy: 0.268 local terms energy: -148.467367 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -524.040500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.586050 (E_RNA) where: Base-Base interactions energy: -386.114 where: short stacking energy: -143.194 Base-Backbone interact. energy: 1.582 local terms energy: -142.054036 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -581.647723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901792 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.000 local terms energy: -159.973010 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.678 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -506.747088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.747088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.712995 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -145.509 Base-Backbone interact. energy: -1.146 local terms energy: -143.743059 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 7.966 (S_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: 22 Temperature: 1.200000 Total energy: -519.632500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.632500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.086609 (E_RNA) where: Base-Base interactions energy: -398.597 where: short stacking energy: -152.838 Base-Backbone interact. energy: 4.856 local terms energy: -126.345766 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -459.198452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.198452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.316496 (E_RNA) where: Base-Base interactions energy: -347.674 where: short stacking energy: -134.289 Base-Backbone interact. energy: -1.442 local terms energy: -118.200588 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -452.076357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.076357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.292147 (E_RNA) where: Base-Base interactions energy: -328.120 where: short stacking energy: -115.192 Base-Backbone interact. energy: -3.234 local terms energy: -129.938180 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 9.216 (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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -398.589067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.589067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.769337 (E_RNA) where: Base-Base interactions energy: -320.389 where: short stacking energy: -127.231 Base-Backbone interact. energy: -1.429 local terms energy: -104.951458 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 28.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -556.047330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703542 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -146.518 Base-Backbone interact. energy: 1.018 local terms energy: -155.698460 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -39.976 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -530.554701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.554701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135378 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.223 local terms energy: -153.023680 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 13.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -513.173536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.173536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052833 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.367 local terms energy: -132.464434 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -593.165296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.353047 (E_RNA) where: Base-Base interactions energy: -437.378 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.001 local terms energy: -155.974346 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -531.005473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.584131 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -143.984 Base-Backbone interact. energy: 0.099 local terms energy: -133.100302 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -521.105988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.105988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.304568 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -146.120 Base-Backbone interact. energy: 1.742 local terms energy: -134.356444 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -486.186740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.186740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.080745 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -146.995 Base-Backbone interact. energy: 0.945 local terms energy: -121.268448 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -451.174043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.174043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.304442 (E_RNA) where: Base-Base interactions energy: -334.675 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.554 local terms energy: -120.075695 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 4.130 (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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -446.005409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.005409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.494480 (E_RNA) where: Base-Base interactions energy: -326.258 where: short stacking energy: -125.215 Base-Backbone interact. energy: -1.011 local terms energy: -128.225662 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -395.058433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.058433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.267014 (E_RNA) where: Base-Base interactions energy: -305.143 where: short stacking energy: -119.679 Base-Backbone interact. energy: 1.008 local terms energy: -121.132173 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 30.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -532.122725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.122725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.820981 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -153.752 Base-Backbone interact. energy: 0.629 local terms energy: -154.756035 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 13.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -548.749823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.749823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793224 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.402 local terms energy: -143.701355 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -38.340 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: 24 Temperature: 1.000000 Total energy: -598.900277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.159569 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.000 local terms energy: -159.314807 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.157 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: 24 Temperature: 1.050000 Total energy: -525.024079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.024079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.289112 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.528 local terms energy: -146.871933 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -540.268715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.268715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.489280 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.275 local terms energy: -136.022140 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -42.547 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: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -507.150883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.150883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.108379 (E_RNA) where: Base-Base interactions energy: -370.359 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.654 local terms energy: -140.095894 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -492.182691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.182691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.598081 (E_RNA) where: Base-Base interactions energy: -369.884 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.675 local terms energy: -128.038751 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 6.415 (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: 24 Temperature: 1.250000 Total energy: -466.789924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.789924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.401618 (E_RNA) where: Base-Base interactions energy: -339.022 where: short stacking energy: -130.986 Base-Backbone interact. energy: 1.565 local terms energy: -132.944338 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 3.612 (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: 24 Temperature: 1.300000 Total energy: -396.027539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.027539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.705329 (E_RNA) where: Base-Base interactions energy: -301.038 where: short stacking energy: -114.270 Base-Backbone interact. energy: -1.058 local terms energy: -118.609495 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 24.678 (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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -411.528813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.528813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.502151 (E_RNA) where: Base-Base interactions energy: -307.557 where: short stacking energy: -112.691 Base-Backbone interact. energy: 5.895 local terms energy: -125.012729 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -534.647407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.116915 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.019 local terms energy: -149.435537 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 13.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -603.889756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205101 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.003 local terms energy: -164.174000 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -543.986482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.986482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354965 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -148.583 Base-Backbone interact. energy: 2.089 local terms energy: -146.768214 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -537.822087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.562969 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.474 local terms energy: -152.061945 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -526.039687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.039687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271991 (E_RNA) where: Base-Base interactions energy: -389.303 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.619 local terms energy: -139.350632 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -525.394425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.394425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.012567 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.782 local terms energy: -135.269976 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -512.367482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.367482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960121 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -137.339 Base-Backbone interact. energy: -1.166 local terms energy: -141.911124 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -488.483428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.483428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.547934 (E_RNA) where: Base-Base interactions energy: -369.659 where: short stacking energy: -140.144 Base-Backbone interact. energy: -1.302 local terms energy: -122.586582 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -388.358879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.358879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.821822 (E_RNA) where: Base-Base interactions energy: -296.014 where: short stacking energy: -123.976 Base-Backbone interact. energy: 0.832 local terms energy: -121.639766 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 28.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -437.928560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.928560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.572875 (E_RNA) where: Base-Base interactions energy: -322.312 where: short stacking energy: -122.931 Base-Backbone interact. energy: -1.737 local terms energy: -125.524446 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 11.644 (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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -603.993078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.993078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222809 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.004 local terms energy: -162.320898 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.004 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -519.423745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.423745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.902805 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -151.361 Base-Backbone interact. energy: 2.519 local terms energy: -146.974773 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 12.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -545.227277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435604 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -148.355 Base-Backbone interact. energy: 0.835 local terms energy: -143.536997 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -38.610 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -544.364621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.364621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528093 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.440 local terms energy: -145.091091 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -520.059199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.059199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808722 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.960 local terms energy: -136.463595 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -504.784328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.784328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623804 (E_RNA) where: Base-Base interactions energy: -378.644 where: short stacking energy: -135.408 Base-Backbone interact. energy: -0.824 local terms energy: -129.155743 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 3.839 (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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -473.367995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.367995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.821798 (E_RNA) where: Base-Base interactions energy: -350.924 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.519 local terms energy: -132.378660 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -468.311596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.311596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.231266 (E_RNA) where: Base-Base interactions energy: -347.112 where: short stacking energy: -130.330 Base-Backbone interact. energy: -1.084 local terms energy: -129.035754 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -435.703045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.703045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.118087 (E_RNA) where: Base-Base interactions energy: -324.281 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.526 local terms energy: -119.340736 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -386.392163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.392163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.691548 (E_RNA) where: Base-Base interactions energy: -294.206 where: short stacking energy: -109.643 Base-Backbone interact. energy: -1.431 local terms energy: -115.054219 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 24.299 (S_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: -608.148656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.148656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247046 (E_RNA) where: Base-Base interactions energy: -439.396 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.123 local terms energy: -168.727985 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.818 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -556.742548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423707 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -151.145 Base-Backbone interact. energy: 0.876 local terms energy: -149.379528 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -515.065227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.065227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.190152 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.007 local terms energy: -145.336871 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -552.872673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039528 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.237 local terms energy: -148.171814 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -516.258156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.258156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.581898 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.334 local terms energy: -129.024895 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -479.447579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.447579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937770 (E_RNA) where: Base-Base interactions energy: -352.204 where: short stacking energy: -132.876 Base-Backbone interact. energy: -0.166 local terms energy: -131.567670 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -489.842356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883137 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.716 local terms energy: -123.728642 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -465.286652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.286652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.087213 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -134.924 Base-Backbone interact. energy: -1.434 local terms energy: -121.825238 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -432.342179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.342179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.300233 (E_RNA) where: Base-Base interactions energy: -327.737 where: short stacking energy: -126.599 Base-Backbone interact. energy: 0.213 local terms energy: -110.776503 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 5.958 (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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -364.565262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.565262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.256658 (E_RNA) where: Base-Base interactions energy: -272.236 where: short stacking energy: -101.299 Base-Backbone interact. energy: 1.461 local terms energy: -127.481431 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 33.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -608.478037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.478037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.686979 (E_RNA) where: Base-Base interactions energy: -443.813 where: short stacking energy: -172.464 Base-Backbone interact. energy: -0.592 local terms energy: -164.282172 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -549.605463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.605463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954862 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.033 local terms energy: -136.890330 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -556.839898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.334925 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -151.183 Base-Backbone interact. energy: 0.260 local terms energy: -143.761653 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -501.827472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.827472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.798390 (E_RNA) where: Base-Base interactions energy: -376.254 where: short stacking energy: -145.023 Base-Backbone interact. energy: -0.006 local terms energy: -139.602392 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 11.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -538.562069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135937 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.592 local terms energy: -132.385501 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -489.667711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.667711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.369156 (E_RNA) where: Base-Base interactions energy: -367.824 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.014 local terms energy: -123.531599 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -486.982066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.982066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.379521 (E_RNA) where: Base-Base interactions energy: -360.561 where: short stacking energy: -136.026 Base-Backbone interact. energy: -1.227 local terms energy: -128.591437 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -496.400245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.400245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.600981 (E_RNA) where: Base-Base interactions energy: -374.793 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.502 local terms energy: -128.305807 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -426.196100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.196100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.137512 (E_RNA) where: Base-Base interactions energy: -318.976 where: short stacking energy: -114.639 Base-Backbone interact. energy: -1.299 local terms energy: -113.642894 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -385.987355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.987355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.371831 (E_RNA) where: Base-Base interactions energy: -297.109 where: short stacking energy: -117.112 Base-Backbone interact. energy: -1.198 local terms energy: -114.064289 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 26.384 (S_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: 29 Temperature: 0.900000 Total energy: -607.745661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.045883 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.001 local terms energy: -162.472939 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -51.668 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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -556.548801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.683822 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -152.287 Base-Backbone interact. energy: 1.265 local terms energy: -149.088645 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -546.541394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.870503 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.630 local terms energy: -150.589051 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.830741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.242378 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.202 local terms energy: -141.817634 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -488.930264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.930264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.285224 (E_RNA) where: Base-Base interactions energy: -370.173 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.009 local terms energy: -130.103706 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 11.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -509.971647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.971647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.155814 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -145.456 Base-Backbone interact. energy: -1.014 local terms energy: -138.084180 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -491.529509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.529509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306606 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.240 local terms energy: -123.400867 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -487.700376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.409648 (E_RNA) where: Base-Base interactions energy: -363.537 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.684 local terms energy: -127.189257 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 3.709 (S_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: 29 Temperature: 1.300000 Total energy: -410.627735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.627735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.831605 (E_RNA) where: Base-Base interactions energy: -304.330 where: short stacking energy: -120.185 Base-Backbone interact. energy: 0.174 local terms energy: -116.967029 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 10.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -384.943261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.943261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.077838 (E_RNA) where: Base-Base interactions energy: -290.280 where: short stacking energy: -110.138 Base-Backbone interact. energy: -1.249 local terms energy: -115.548744 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 22.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -611.005476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.005476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.169124 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.001 local terms energy: -167.578524 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -53.559 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: 30 Temperature: 0.950000 Total energy: -560.218629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694365 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -157.727 Base-Backbone interact. energy: 1.952 local terms energy: -145.814054 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -555.117638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.117638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.615776 (E_RNA) where: Base-Base interactions energy: -410.815 where: short stacking energy: -151.552 Base-Backbone interact. energy: 1.584 local terms energy: -146.384645 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -38.378 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -521.804713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.804713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.890365 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.532 local terms energy: -132.887249 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -496.976181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.047481 (E_RNA) where: Base-Base interactions energy: -370.517 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.761 local terms energy: -134.768997 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 9.071 (S_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: -472.270009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.270009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469583 (E_RNA) where: Base-Base interactions energy: -351.772 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.291 local terms energy: -134.910710 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 13.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -500.138146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.138146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515824 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -133.364 Base-Backbone interact. energy: -0.229 local terms energy: -118.669410 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -491.101130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.101130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.230339 (E_RNA) where: Base-Base interactions energy: -374.163 where: short stacking energy: -131.758 Base-Backbone interact. energy: 1.237 local terms energy: -122.303940 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 4.129 (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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -419.203291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.203291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.782641 (E_RNA) where: Base-Base interactions energy: -318.655 where: short stacking energy: -131.695 Base-Backbone interact. energy: -1.374 local terms energy: -122.754207 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 23.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -435.365685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.365685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.605750 (E_RNA) where: Base-Base interactions energy: -321.282 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.797 local terms energy: -120.526025 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 7.240 (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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -628.962052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.962052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.092112 (E_RNA) where: Base-Base interactions energy: -456.748 where: short stacking energy: -180.693 Base-Backbone interact. energy: -0.135 local terms energy: -172.209742 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -52.471 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: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -548.113709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.113709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420289 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -157.821 Base-Backbone interact. energy: 1.707 local terms energy: -139.783252 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -543.412245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978362 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.504 local terms energy: -138.732942 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -529.808412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.808412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.719565 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.807 local terms energy: -138.532481 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -489.774929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.774929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.474416 (E_RNA) where: Base-Base interactions energy: -356.458 where: short stacking energy: -135.380 Base-Backbone interact. energy: -0.673 local terms energy: -138.344039 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 5.699 (S_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: 31 Temperature: 1.150000 Total energy: -505.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.674262 (E_RNA) where: Base-Base interactions energy: -381.235 where: short stacking energy: -136.927 Base-Backbone interact. energy: 1.040 local terms energy: -127.479430 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -43.803 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -475.696703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.827043 (E_RNA) where: Base-Base interactions energy: -354.469 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.083 local terms energy: -135.275839 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 14.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -472.694953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.694953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.157391 (E_RNA) where: Base-Base interactions energy: -363.765 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.234 local terms energy: -113.189036 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -398.875205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.875205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.922136 (E_RNA) where: Base-Base interactions energy: -305.918 where: short stacking energy: -111.603 Base-Backbone interact. energy: 1.667 local terms energy: -121.670710 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 27.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -391.427558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.427558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.495180 (E_RNA) where: Base-Base interactions energy: -298.199 where: short stacking energy: -103.932 Base-Backbone interact. energy: -1.570 local terms energy: -108.726892 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 17.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -603.880755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.880755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095311 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.002 local terms energy: -160.605027 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -555.332440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490815 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -150.899 Base-Backbone interact. energy: 0.949 local terms energy: -145.753684 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -39.188 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -542.138369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.138369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.894611 (E_RNA) where: Base-Base interactions energy: -398.445 where: short stacking energy: -147.742 Base-Backbone interact. energy: 0.229 local terms energy: -145.678767 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -537.556558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.556558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.005833 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.602 local terms energy: -147.556932 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -39.952 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -497.189374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.189374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009663 (E_RNA) where: Base-Base interactions energy: -368.822 where: short stacking energy: -137.306 Base-Backbone interact. energy: 0.715 local terms energy: -131.903276 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -519.119433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.119433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.087948 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.388 local terms energy: -141.039740 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 4.969 (S_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: 32 Temperature: 1.200000 Total energy: -488.457875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.457875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.973810 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -131.711 Base-Backbone interact. energy: -0.075 local terms energy: -124.032856 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -462.909051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.909051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.895755 (E_RNA) where: Base-Base interactions energy: -337.423 where: short stacking energy: -127.262 Base-Backbone interact. energy: -0.103 local terms energy: -136.390653 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -397.760201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.760201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.507172 (E_RNA) where: Base-Base interactions energy: -303.926 where: short stacking energy: -102.090 Base-Backbone interact. energy: -0.715 local terms energy: -112.866896 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 19.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -412.764724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.764724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.953605 (E_RNA) where: Base-Base interactions energy: -305.802 where: short stacking energy: -114.129 Base-Backbone interact. energy: 0.374 local terms energy: -119.525705 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -35.833 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: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -604.241570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374415 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.001 local terms energy: -162.882482 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -564.680404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482897 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -154.466 Base-Backbone interact. energy: 3.323 local terms energy: -154.415837 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -39.976 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -544.167444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.167444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.749001 (E_RNA) where: Base-Base interactions energy: -414.523 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.478 local terms energy: -130.747656 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -545.693825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.164248 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -149.280 Base-Backbone interact. energy: 0.672 local terms energy: -148.386712 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -503.295635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.295635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.377665 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -141.736 Base-Backbone interact. energy: -1.736 local terms energy: -126.064178 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -500.814385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.382714 (E_RNA) where: Base-Base interactions energy: -364.066 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.323 local terms energy: -140.993168 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -498.679579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.757874 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.426 local terms energy: -142.014507 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -43.045 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -458.881511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.881511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.151568 (E_RNA) where: Base-Base interactions energy: -344.893 where: short stacking energy: -127.144 Base-Backbone interact. energy: 2.585 local terms energy: -128.843087 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 12.270 (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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -411.145641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.145641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.744362 (E_RNA) where: Base-Base interactions energy: -321.894 where: short stacking energy: -122.070 Base-Backbone interact. energy: 0.442 local terms energy: -110.291836 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 20.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -392.363639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.363639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.750376 (E_RNA) where: Base-Base interactions energy: -284.444 where: short stacking energy: -107.090 Base-Backbone interact. energy: -1.067 local terms energy: -117.934523 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 10.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -604.281322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.547521 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.038 local terms energy: -161.579252 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.442 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -562.569758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.090620 (E_RNA) where: Base-Base interactions energy: -417.724 where: short stacking energy: -153.178 Base-Backbone interact. energy: 3.272 local terms energy: -148.638415 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -40.461 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: 34 Temperature: 1.000000 Total energy: -542.110449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.110449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.552548 (E_RNA) where: Base-Base interactions energy: -397.791 where: short stacking energy: -147.332 Base-Backbone interact. energy: -0.318 local terms energy: -146.443816 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -540.070300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.070300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.899471 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -156.369 Base-Backbone interact. energy: 3.041 local terms energy: -131.976600 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -38.333 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -520.408543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.408543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.365486 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.396 local terms energy: -139.990356 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -491.209745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.209745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.166685 (E_RNA) where: Base-Base interactions energy: -358.274 where: short stacking energy: -130.665 Base-Backbone interact. energy: -1.799 local terms energy: -135.094272 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -498.160296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.160296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549661 (E_RNA) where: Base-Base interactions energy: -360.013 where: short stacking energy: -136.876 Base-Backbone interact. energy: -1.714 local terms energy: -144.821901 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -450.516764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.516764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.634509 (E_RNA) where: Base-Base interactions energy: -331.127 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.037 local terms energy: -129.469917 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 10.118 (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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -395.577760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.577760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.133871 (E_RNA) where: Base-Base interactions energy: -288.429 where: short stacking energy: -112.337 Base-Backbone interact. energy: -1.042 local terms energy: -124.662083 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 18.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -421.439903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.439903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.952129 (E_RNA) where: Base-Base interactions energy: -329.200 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.468 local terms energy: -103.739342 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -615.242084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.242084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.518792 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.041 local terms energy: -179.977424 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -50.007 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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -548.824228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.192521 (E_RNA) where: Base-Base interactions energy: -410.456 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.304 local terms energy: -140.433002 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -550.163034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.163034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571794 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -150.254 Base-Backbone interact. energy: -1.196 local terms energy: -145.444736 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -40.645 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: 35 Temperature: 1.050000 Total energy: -544.295957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.295957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651395 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.981 local terms energy: -140.522488 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -41.207 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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -515.669953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.669953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053585 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.014 local terms energy: -139.792657 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -502.190049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.190049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136148 (E_RNA) where: Base-Base interactions energy: -373.389 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.530 local terms energy: -130.217053 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -480.679866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.679866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.440452 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -131.853 Base-Backbone interact. energy: -1.154 local terms energy: -137.495360 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -467.176549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.176549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.980384 (E_RNA) where: Base-Base interactions energy: -342.997 where: short stacking energy: -140.869 Base-Backbone interact. energy: 0.684 local terms energy: -137.666639 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 12.804 (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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -388.662538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.662538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.358930 (E_RNA) where: Base-Base interactions energy: -297.285 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.362 local terms energy: -108.711060 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 17.696 (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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -433.272535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.272535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.793390 (E_RNA) where: Base-Base interactions energy: -320.197 where: short stacking energy: -123.191 Base-Backbone interact. energy: -2.095 local terms energy: -124.653654 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 13.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -603.609812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078869 (E_RNA) where: Base-Base interactions energy: -447.843 where: short stacking energy: -175.788 Base-Backbone interact. energy: -0.001 local terms energy: -156.235639 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -553.219794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.024233 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -150.278 Base-Backbone interact. energy: 0.902 local terms energy: -155.262581 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -550.641652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.926439 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -150.325 Base-Backbone interact. energy: 0.105 local terms energy: -144.091078 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -545.513150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.513150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.150163 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -160.929 Base-Backbone interact. energy: 1.586 local terms energy: -134.706596 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -40.474 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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -494.216621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.216621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.909168 (E_RNA) where: Base-Base interactions energy: -366.356 where: short stacking energy: -130.375 Base-Backbone interact. energy: 0.081 local terms energy: -129.634225 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -510.572439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.572439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.390260 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.024 local terms energy: -141.052231 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -484.366902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.366902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.586900 (E_RNA) where: Base-Base interactions energy: -364.960 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.755 local terms energy: -126.871809 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -449.087719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.087719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.503695 (E_RNA) where: Base-Base interactions energy: -325.470 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.023 local terms energy: -135.010963 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -427.935507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.935507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.530067 (E_RNA) where: Base-Base interactions energy: -315.659 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.948 local terms energy: -120.923450 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 9.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -399.692813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.692813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.160162 (E_RNA) where: Base-Base interactions energy: -303.377 where: short stacking energy: -118.500 Base-Backbone interact. energy: 3.328 local terms energy: -115.111094 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 15.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -610.392090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.392090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.419552 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.004 local terms energy: -170.948370 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -564.923864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.923864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536006 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.792 local terms energy: -155.052823 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -40.706 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -543.703748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470918 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -148.860 Base-Backbone interact. energy: 0.034 local terms energy: -152.427292 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -546.187307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.187307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.296345 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -158.413 Base-Backbone interact. energy: 0.899 local terms energy: -142.782110 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -507.585995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.585995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.605562 (E_RNA) where: Base-Base interactions energy: -363.101 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.589 local terms energy: -153.915910 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -515.505100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.505100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.121764 (E_RNA) where: Base-Base interactions energy: -377.453 where: short stacking energy: -141.913 Base-Backbone interact. energy: -1.749 local terms energy: -140.920083 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -518.583901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.583901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.637810 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.090 local terms energy: -133.519420 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -449.893277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.893277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.486516 (E_RNA) where: Base-Base interactions energy: -322.684 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.806 local terms energy: -128.996191 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -438.845057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.845057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.807794 (E_RNA) where: Base-Base interactions energy: -332.078 where: short stacking energy: -123.951 Base-Backbone interact. energy: 2.244 local terms energy: -121.974672 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 12.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -396.066686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.066686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.348069 (E_RNA) where: Base-Base interactions energy: -293.588 where: short stacking energy: -100.631 Base-Backbone interact. energy: 2.394 local terms energy: -126.154396 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 21.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -613.984313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.984313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.113120 (E_RNA) where: Base-Base interactions energy: -446.417 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.000 local terms energy: -167.695385 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -551.924629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.924629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.157482 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -149.252 Base-Backbone interact. energy: 0.943 local terms energy: -150.655808 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -559.171991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.389963 (E_RNA) where: Base-Base interactions energy: -419.867 where: short stacking energy: -157.860 Base-Backbone interact. energy: 2.524 local terms energy: -142.046812 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -39.100 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -539.300945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.300945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.536421 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.156 local terms energy: -147.893825 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -507.494701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.494701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405640 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -138.909 Base-Backbone interact. energy: -1.363 local terms energy: -133.753480 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -505.772587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.772587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.969641 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -143.485 Base-Backbone interact. energy: 2.168 local terms energy: -139.101815 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -510.872082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.872082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.211010 (E_RNA) where: Base-Base interactions energy: -381.667 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.113 local terms energy: -130.587518 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -450.504721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.504721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.167958 (E_RNA) where: Base-Base interactions energy: -334.319 where: short stacking energy: -125.538 Base-Backbone interact. energy: -1.333 local terms energy: -120.516206 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 5.663 (S_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: 38 Temperature: 1.300000 Total energy: -403.602516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.602516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.519697 (E_RNA) where: Base-Base interactions energy: -298.488 where: short stacking energy: -113.152 Base-Backbone interact. energy: -1.444 local terms energy: -119.587795 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 15.917 (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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -434.229557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.229557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.278558 (E_RNA) where: Base-Base interactions energy: -330.694 where: short stacking energy: -121.835 Base-Backbone interact. energy: 2.006 local terms energy: -117.591165 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -606.594493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.594493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.913187 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.001 local terms energy: -164.802000 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.514 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -570.919606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195873 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -160.331 Base-Backbone interact. energy: 2.230 local terms energy: -145.136616 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -553.925946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156404 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -147.079 Base-Backbone interact. energy: -1.373 local terms energy: -148.630204 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -533.821232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.468647 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -150.402 Base-Backbone interact. energy: 0.622 local terms energy: -142.900886 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -510.409718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.409718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.196463 (E_RNA) where: Base-Base interactions energy: -380.557 where: short stacking energy: -143.846 Base-Backbone interact. energy: -0.891 local terms energy: -130.748958 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 1.787 (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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -498.060837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.060837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.502953 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -138.020 Base-Backbone interact. energy: -0.108 local terms energy: -128.394798 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -494.674779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.674779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.014521 (E_RNA) where: Base-Base interactions energy: -381.514 where: short stacking energy: -153.468 Base-Backbone interact. energy: 0.430 local terms energy: -127.837516 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -392.353995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.353995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.868337 (E_RNA) where: Base-Base interactions energy: -287.492 where: short stacking energy: -109.496 Base-Backbone interact. energy: -1.329 local terms energy: -115.047181 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 11.514 (S_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: -431.290622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.290622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.503451 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -123.299 Base-Backbone interact. energy: -1.167 local terms energy: -113.689849 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 14.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -426.067960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.067960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.453096 (E_RNA) where: Base-Base interactions energy: -307.432 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.596 local terms energy: -133.425316 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 15.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -611.493368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.493368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.560199 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.000 local terms energy: -166.918408 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -563.212422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.212422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.432984 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -153.939 Base-Backbone interact. energy: 0.212 local terms energy: -153.309230 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -39.916 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -531.790449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.790449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.217539 (E_RNA) where: Base-Base interactions energy: -383.326 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.245 local terms energy: -148.646834 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -40.918 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -536.608311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327537 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -147.566 Base-Backbone interact. energy: 0.269 local terms energy: -147.262270 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -41.053 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -510.135216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.876770 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -140.928 Base-Backbone interact. energy: 1.364 local terms energy: -135.139457 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -510.830864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.830864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.172830 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.529 local terms energy: -130.814690 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 3.342 (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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -489.324388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.324388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066734 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.210 local terms energy: -137.013260 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -421.250839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.250839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.747615 (E_RNA) where: Base-Base interactions energy: -314.399 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.731 local terms energy: -122.617630 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 16.497 (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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -452.886104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.886104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.264366 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -124.690 Base-Backbone interact. energy: -0.673 local terms energy: -117.157696 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -452.896832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.896832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.568181 (E_RNA) where: Base-Base interactions energy: -334.504 where: short stacking energy: -132.881 Base-Backbone interact. energy: 4.887 local terms energy: -136.950944 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 13.671 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -608.370721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.493242 (E_RNA) where: Base-Base interactions energy: -441.650 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.001 local terms energy: -166.841878 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.823 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: 41 Temperature: 0.950000 Total energy: -561.056652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.056652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.215051 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -157.579 Base-Backbone interact. energy: 0.430 local terms energy: -148.821982 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -41.147 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -530.439047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.381214 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.039 local terms energy: -139.026818 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -517.478498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.478498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.624807 (E_RNA) where: Base-Base interactions energy: -383.364 where: short stacking energy: -143.899 Base-Backbone interact. energy: -0.930 local terms energy: -134.331494 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -533.041310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.041310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.794443 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -146.658 Base-Backbone interact. energy: 0.653 local terms energy: -139.783460 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -516.469305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.469305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.930660 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.023 local terms energy: -138.859291 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -484.364557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.364557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.427340 (E_RNA) where: Base-Base interactions energy: -364.965 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.508 local terms energy: -125.954027 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -433.616915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.616915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.413031 (E_RNA) where: Base-Base interactions energy: -325.415 where: short stacking energy: -122.722 Base-Backbone interact. energy: 1.160 local terms energy: -117.158460 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -405.494509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.494509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.386782 (E_RNA) where: Base-Base interactions energy: -316.255 where: short stacking energy: -110.825 Base-Backbone interact. energy: -0.323 local terms energy: -107.808635 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 18.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -416.466869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.466869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.596710 (E_RNA) where: Base-Base interactions energy: -311.952 where: short stacking energy: -117.921 Base-Backbone interact. energy: 2.256 local terms energy: -116.901223 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 10.130 (S_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: 42 Temperature: 0.900000 Total energy: -609.829446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.829446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.167996 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.240 local terms energy: -168.881288 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -52.265 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: 42 Temperature: 0.950000 Total energy: -557.143207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468039 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.618 local terms energy: -149.744134 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -548.631702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143558 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.505 local terms energy: -144.744996 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -42.223 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: 42 Temperature: 1.050000 Total energy: -532.859692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.357975 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.708 local terms energy: -153.798022 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -518.220925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.220925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.374718 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.154 local terms energy: -135.747589 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -534.356174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.356174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.042868 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -145.621 Base-Backbone interact. energy: -1.100 local terms energy: -137.766708 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -499.414711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.414711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.363051 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.919 local terms energy: -120.364189 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 5.948 (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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -434.340958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.340958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.828851 (E_RNA) where: Base-Base interactions energy: -316.423 where: short stacking energy: -118.371 Base-Backbone interact. energy: -0.382 local terms energy: -128.024084 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -441.281363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.281363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.504438 (E_RNA) where: Base-Base interactions energy: -324.812 where: short stacking energy: -125.871 Base-Backbone interact. energy: 0.711 local terms energy: -131.403487 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -37.258 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: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -393.903110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.903110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.184508 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.192 local terms energy: -109.852625 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 15.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -609.036321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.036321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.154511 (E_RNA) where: Base-Base interactions energy: -450.009 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.001 local terms energy: -159.144296 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -555.046020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365225 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.200 local terms energy: -144.266839 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -559.983016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.983016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.330113 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -149.974 Base-Backbone interact. energy: 0.247 local terms energy: -146.910825 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -529.781743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.781743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.127108 (E_RNA) where: Base-Base interactions energy: -400.861 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.586 local terms energy: -131.680648 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 3.345 (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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -516.374003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.374003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784815 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -149.266 Base-Backbone interact. energy: 1.360 local terms energy: -129.180936 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 5.411 (S_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: 43 Temperature: 1.150000 Total energy: -516.881464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.881464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.557012 (E_RNA) where: Base-Base interactions energy: -394.509 where: short stacking energy: -145.666 Base-Backbone interact. energy: 1.537 local terms energy: -124.585194 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -37.421 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -486.165632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.165632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.832035 (E_RNA) where: Base-Base interactions energy: -353.863 where: short stacking energy: -131.536 Base-Backbone interact. energy: 2.060 local terms energy: -145.029392 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 10.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -454.184098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.184098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.731720 (E_RNA) where: Base-Base interactions energy: -342.651 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.267 local terms energy: -122.813509 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 11.548 (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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -431.595678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.595678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.260854 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.227 local terms energy: -134.166960 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -375.591745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.591745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.439041 (E_RNA) where: Base-Base interactions energy: -296.150 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.630 local terms energy: -99.659020 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 20.847 (S_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: 44 Temperature: 0.900000 Total energy: -619.653132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.653132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.777388 (E_RNA) where: Base-Base interactions energy: -450.507 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.062 local terms energy: -169.208481 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.067 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -549.618848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.618848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.863611 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.489 local terms energy: -153.393235 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -43.526 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -557.907662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168801 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -149.201 Base-Backbone interact. energy: 0.805 local terms energy: -150.232736 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -42.941 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: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -534.333327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.085758 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.380 local terms energy: -145.100403 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -543.691511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.691511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.173206 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -148.608 Base-Backbone interact. energy: 3.704 local terms energy: -146.618040 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -38.935 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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -508.732186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.985516 (E_RNA) where: Base-Base interactions energy: -383.776 where: short stacking energy: -148.276 Base-Backbone interact. energy: -1.806 local terms energy: -128.403293 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -463.209153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.209153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.488329 (E_RNA) where: Base-Base interactions energy: -336.373 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.321 local terms energy: -132.794567 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -40.001 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: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -451.555679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.555679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.433428 (E_RNA) where: Base-Base interactions energy: -333.401 where: short stacking energy: -125.606 Base-Backbone interact. energy: -0.241 local terms energy: -130.203792 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 11.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -427.537640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.537640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.376845 (E_RNA) where: Base-Base interactions energy: -327.289 where: short stacking energy: -129.505 Base-Backbone interact. energy: 0.298 local terms energy: -115.386232 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 14.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -373.041122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.041122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.231482 (E_RNA) where: Base-Base interactions energy: -282.980 where: short stacking energy: -99.083 Base-Backbone interact. energy: -1.275 local terms energy: -105.977035 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -610.496089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.496089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.715826 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.001 local terms energy: -165.508039 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -553.060187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.060187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.517582 (E_RNA) where: Base-Base interactions energy: -403.792 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.079 local terms energy: -150.646886 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -561.288733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.288733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446382 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -157.971 Base-Backbone interact. energy: 3.786 local terms energy: -142.831383 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -41.645 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: 45 Temperature: 1.050000 Total energy: -550.726459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.726459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037316 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -151.651 Base-Backbone interact. energy: 0.292 local terms energy: -143.193053 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -519.499213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.499213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.096471 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -140.001 Base-Backbone interact. energy: 0.191 local terms energy: -140.889372 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -504.572504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.572504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612993 (E_RNA) where: Base-Base interactions energy: -370.376 where: short stacking energy: -139.958 Base-Backbone interact. energy: -1.437 local terms energy: -136.800582 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -473.358498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.358498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575845 (E_RNA) where: Base-Base interactions energy: -353.482 where: short stacking energy: -126.406 Base-Backbone interact. energy: -1.131 local terms energy: -122.565876 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -453.234033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.234033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.948482 (E_RNA) where: Base-Base interactions energy: -342.330 where: short stacking energy: -130.684 Base-Backbone interact. energy: 3.508 local terms energy: -129.127306 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 14.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -427.000393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.000393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.438615 (E_RNA) where: Base-Base interactions energy: -317.167 where: short stacking energy: -115.240 Base-Backbone interact. energy: -1.844 local terms energy: -115.427475 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 7.438 (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: 45 Temperature: 1.350000 Total energy: -390.854239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.854239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.279594 (E_RNA) where: Base-Base interactions energy: -294.466 where: short stacking energy: -118.687 Base-Backbone interact. energy: 4.272 local terms energy: -116.086180 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 15.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -604.208532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.208532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.424586 (E_RNA) where: Base-Base interactions energy: -444.815 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.004 local terms energy: -159.605656 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -559.781671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.781671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881172 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.270 local terms energy: -152.894975 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -564.866140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.516931 (E_RNA) where: Base-Base interactions energy: -407.734 where: short stacking energy: -152.098 Base-Backbone interact. energy: 0.100 local terms energy: -157.882703 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -542.844638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.844638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.139750 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.500 local terms energy: -140.625549 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -507.547984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427001 (E_RNA) where: Base-Base interactions energy: -383.276 where: short stacking energy: -142.325 Base-Backbone interact. energy: 0.061 local terms energy: -130.211104 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -524.968798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.914580 (E_RNA) where: Base-Base interactions energy: -388.831 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.140 local terms energy: -137.943484 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -480.962668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.962668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.304646 (E_RNA) where: Base-Base interactions energy: -356.963 where: short stacking energy: -138.511 Base-Backbone interact. energy: 0.627 local terms energy: -133.968722 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -456.776920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.776920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.865441 (E_RNA) where: Base-Base interactions energy: -339.746 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.225 local terms energy: -126.895108 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 10.089 (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: 46 Temperature: 1.300000 Total energy: -433.370459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.370459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.060134 (E_RNA) where: Base-Base interactions energy: -319.069 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.196 local terms energy: -121.794596 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -390.408030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.408030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.503493 (E_RNA) where: Base-Base interactions energy: -284.832 where: short stacking energy: -101.241 Base-Backbone interact. energy: 1.958 local terms energy: -126.629602 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 19.095 (S_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: 47 Temperature: 0.900000 Total energy: -602.630298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991621 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.001 local terms energy: -163.758570 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.463 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: 47 Temperature: 0.950000 Total energy: -569.109082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.276180 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -157.886 Base-Backbone interact. energy: 2.094 local terms energy: -152.144721 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -557.715805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.273190 (E_RNA) where: Base-Base interactions energy: -409.644 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.107 local terms energy: -150.522937 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -502.956362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.956362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.377200 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.647 local terms energy: -135.891392 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 10.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -544.388764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.388764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515423 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -146.361 Base-Backbone interact. energy: 0.151 local terms energy: -136.303053 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -516.137303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.137303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.494877 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.173 local terms energy: -125.547081 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -487.229142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.229142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.654198 (E_RNA) where: Base-Base interactions energy: -355.293 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.495 local terms energy: -142.866396 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 11.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -440.483254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.483254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.697928 (E_RNA) where: Base-Base interactions energy: -326.501 where: short stacking energy: -133.456 Base-Backbone interact. energy: -1.568 local terms energy: -121.628672 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -442.346224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.346224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.656273 (E_RNA) where: Base-Base interactions energy: -337.231 where: short stacking energy: -127.938 Base-Backbone interact. energy: 1.259 local terms energy: -120.684098 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 14.310 (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: 47 Temperature: 1.350000 Total energy: -369.118750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.118750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.617215 (E_RNA) where: Base-Base interactions energy: -275.716 where: short stacking energy: -103.030 Base-Backbone interact. energy: 0.932 local terms energy: -115.833459 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 21.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -604.610495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.884757 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.000 local terms energy: -167.185330 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -572.501430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.690519 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.157 local terms energy: -158.056973 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -571.977270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.977270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011736 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.004 local terms energy: -159.815697 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -526.409282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.329714 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -146.811 Base-Backbone interact. energy: -1.445 local terms energy: -139.407582 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -529.241700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.241700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.134121 (E_RNA) where: Base-Base interactions energy: -388.247 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.225 local terms energy: -141.661920 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -508.921406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.921406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.507017 (E_RNA) where: Base-Base interactions energy: -371.860 where: short stacking energy: -132.934 Base-Backbone interact. energy: 0.219 local terms energy: -139.866322 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -493.133473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.133473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.928826 (E_RNA) where: Base-Base interactions energy: -364.038 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.896 local terms energy: -132.995378 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -422.749457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.749457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.418134 (E_RNA) where: Base-Base interactions energy: -307.901 where: short stacking energy: -116.153 Base-Backbone interact. energy: -1.305 local terms energy: -122.212129 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -35.119 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: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -439.927411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.927411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.449008 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -120.374 Base-Backbone interact. energy: 1.085 local terms energy: -131.373163 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 15.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -374.060129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.060129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.157232 (E_RNA) where: Base-Base interactions energy: -277.724 where: short stacking energy: -109.717 Base-Backbone interact. energy: -0.413 local terms energy: -116.019830 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 20.097 (S_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: 49 Temperature: 0.900000 Total energy: -606.626384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.626384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.055859 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.442 local terms energy: -166.247680 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -573.371369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.371369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.460257 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.339 local terms energy: -149.392643 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -550.657029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.657029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.238132 (E_RNA) where: Base-Base interactions energy: -410.518 where: short stacking energy: -155.501 Base-Backbone interact. energy: 0.710 local terms energy: -141.430177 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -42.424 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -544.173891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.173891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497219 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -150.503 Base-Backbone interact. energy: 0.564 local terms energy: -141.397968 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -41.331 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -533.171822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.171822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.621709 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -146.042 Base-Backbone interact. energy: -1.064 local terms energy: -147.126310 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -517.020069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.020069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.136337 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -140.438 Base-Backbone interact. energy: -0.157 local terms energy: -141.112809 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -496.217084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.217084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.347542 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.399 local terms energy: -134.882629 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -432.140306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.140306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.352990 (E_RNA) where: Base-Base interactions energy: -312.856 where: short stacking energy: -112.597 Base-Backbone interact. energy: 1.364 local terms energy: -129.861175 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -442.317295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.317295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.633930 (E_RNA) where: Base-Base interactions energy: -333.536 where: short stacking energy: -123.754 Base-Backbone interact. energy: 1.262 local terms energy: -121.360077 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 11.317 (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: 49 Temperature: 1.350000 Total energy: -355.750648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.750648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.666575 (E_RNA) where: Base-Base interactions energy: -263.013 where: short stacking energy: -98.286 Base-Backbone interact. energy: -2.007 local terms energy: -107.646587 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 16.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -589.754512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789675 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.254 local terms energy: -157.371888 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -604.828291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.828291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.335121 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.002 local terms energy: -166.799614 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.287 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -548.594878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.594878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801848 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -149.861 Base-Backbone interact. energy: 0.323 local terms energy: -136.439486 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -550.731678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149043 (E_RNA) where: Base-Base interactions energy: -404.382 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.058 local terms energy: -146.709359 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -524.735708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.623275 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.473 local terms energy: -139.813753 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -515.270759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.270759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.575474 (E_RNA) where: Base-Base interactions energy: -377.088 where: short stacking energy: -138.073 Base-Backbone interact. energy: 2.052 local terms energy: -145.540352 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -497.400372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.400372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.907591 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.754 local terms energy: -133.321469 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 8.507 (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: 50 Temperature: 1.250000 Total energy: -429.359431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.359431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.944049 (E_RNA) where: Base-Base interactions energy: -314.366 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.801 local terms energy: -123.777417 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -457.054597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.054597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.014423 (E_RNA) where: Base-Base interactions energy: -354.658 where: short stacking energy: -138.163 Base-Backbone interact. energy: -1.372 local terms energy: -115.460319 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 13.960 (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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -364.281704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.281704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.736204 (E_RNA) where: Base-Base interactions energy: -277.430 where: short stacking energy: -101.575 Base-Backbone interact. energy: -0.175 local terms energy: -98.130574 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 11.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -589.373746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813484 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.342 local terms energy: -157.789753 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -608.006783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.006783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103624 (E_RNA) where: Base-Base interactions energy: -447.023 where: short stacking energy: -178.611 Base-Backbone interact. energy: -0.002 local terms energy: -161.078209 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -547.466414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.466414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.304532 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -146.396 Base-Backbone interact. energy: 3.822 local terms energy: -150.056645 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -523.645354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.645354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.125875 (E_RNA) where: Base-Base interactions energy: -386.236 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.438 local terms energy: -137.499929 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -536.455997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.455997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.673871 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -144.531 Base-Backbone interact. energy: 8.417 local terms energy: -139.338960 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -508.096191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.096191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629610 (E_RNA) where: Base-Base interactions energy: -372.515 where: short stacking energy: -138.018 Base-Backbone interact. energy: 0.899 local terms energy: -142.013723 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -500.279618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.526780 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.997 local terms energy: -138.659661 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 11.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -458.059350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.059350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.702988 (E_RNA) where: Base-Base interactions energy: -343.729 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.342 local terms energy: -128.631590 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 14.644 (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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -426.202814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.202814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.454367 (E_RNA) where: Base-Base interactions energy: -310.124 where: short stacking energy: -121.895 Base-Backbone interact. energy: -1.065 local terms energy: -126.264997 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 11.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -385.796359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.796359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.356371 (E_RNA) where: Base-Base interactions energy: -285.875 where: short stacking energy: -102.070 Base-Backbone interact. energy: 5.352 local terms energy: -115.833775 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -610.928007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.928007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.022576 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -171.221110 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -581.882261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529967 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.486 local terms energy: -151.580400 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -48.450 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: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -532.115090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891360 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -143.737 Base-Backbone interact. energy: 0.077 local terms energy: -144.654355 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -537.170965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.170965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.580557 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -141.366 Base-Backbone interact. energy: 1.395 local terms energy: -142.810239 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -531.639038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.639038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354561 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.746 local terms energy: -132.941181 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -511.174934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.174934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.826634 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.565 local terms energy: -141.145904 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -493.616870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.616870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.837805 (E_RNA) where: Base-Base interactions energy: -372.746 where: short stacking energy: -136.306 Base-Backbone interact. energy: -0.583 local terms energy: -131.509147 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 11.221 (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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -462.184794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.184794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.420969 (E_RNA) where: Base-Base interactions energy: -342.990 where: short stacking energy: -122.310 Base-Backbone interact. energy: -0.152 local terms energy: -125.083379 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -397.566171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.566171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.039668 (E_RNA) where: Base-Base interactions energy: -302.019 where: short stacking energy: -114.839 Base-Backbone interact. energy: -1.082 local terms energy: -108.938967 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 14.473 (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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -403.548125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.548125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.092518 (E_RNA) where: Base-Base interactions energy: -305.100 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.525 local terms energy: -113.467285 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 15.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -606.284284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408511 (E_RNA) where: Base-Base interactions energy: -443.449 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.001 local terms energy: -162.958955 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -52.075 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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -538.447971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.447971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.635422 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -151.147 Base-Backbone interact. energy: 1.459 local terms energy: -150.480680 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -601.075693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429251 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.192 local terms energy: -160.630679 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.966 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -534.205342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.205342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440568 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.176 local terms energy: -139.349721 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -530.444456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.444456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.164572 (E_RNA) where: Base-Base interactions energy: -388.605 where: short stacking energy: -147.684 Base-Backbone interact. energy: 0.071 local terms energy: -142.630597 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -518.539545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.539545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.064050 (E_RNA) where: Base-Base interactions energy: -377.717 where: short stacking energy: -143.873 Base-Backbone interact. energy: -1.624 local terms energy: -141.723290 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -481.839738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.839738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.260750 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -136.057 Base-Backbone interact. energy: 1.059 local terms energy: -132.584556 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 10.421 (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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -496.511196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.511196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.386235 (E_RNA) where: Base-Base interactions energy: -367.879 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.788 local terms energy: -138.121584 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -379.796669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.796669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371307 (E_RNA) where: Base-Base interactions energy: -264.186 where: short stacking energy: -99.109 Base-Backbone interact. energy: -0.396 local terms energy: -125.788993 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -412.253780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.253780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.829788 (E_RNA) where: Base-Base interactions energy: -307.791 where: short stacking energy: -111.048 Base-Backbone interact. energy: -0.260 local terms energy: -114.778254 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -611.006059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.006059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.170024 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.041 local terms energy: -173.693795 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -51.134 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: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -538.759725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.759725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408881 (E_RNA) where: Base-Base interactions energy: -390.548 where: short stacking energy: -145.890 Base-Backbone interact. energy: 1.681 local terms energy: -150.542460 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -585.962823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028052 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -148.298677 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -542.665359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.665359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101871 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -154.277 Base-Backbone interact. energy: 0.836 local terms energy: -134.206169 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.296 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -518.839136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.426335 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -143.849 Base-Backbone interact. energy: -1.196 local terms energy: -136.606215 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -522.895326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.895326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.336779 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -142.852 Base-Backbone interact. energy: 7.403 local terms energy: -141.043891 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -519.018197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.018197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645987 (E_RNA) where: Base-Base interactions energy: -381.684 where: short stacking energy: -138.754 Base-Backbone interact. energy: 0.121 local terms energy: -138.082908 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -491.165857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.738417 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.408 local terms energy: -130.268642 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 14.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -421.887354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.887354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.826498 (E_RNA) where: Base-Base interactions energy: -312.066 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.468 local terms energy: -119.291824 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -347.149769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.149769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.300143 (E_RNA) where: Base-Base interactions energy: -255.098 where: short stacking energy: -96.121 Base-Backbone interact. energy: 2.702 local terms energy: -107.903726 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 13.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -611.920159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.095679 (E_RNA) where: Base-Base interactions energy: -448.943 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.005 local terms energy: -163.147230 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.864 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -599.516959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.516959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706675 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.001 local terms energy: -166.351969 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -531.663088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.663088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942903 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -147.681 Base-Backbone interact. energy: 2.428 local terms energy: -136.594951 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 2.280 (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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -521.657837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.657837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.849473 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.928 local terms energy: -130.928146 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -526.985028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.618502 (E_RNA) where: Base-Base interactions energy: -393.968 where: short stacking energy: -140.757 Base-Backbone interact. energy: -0.433 local terms energy: -133.655646 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.633 (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: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -519.401589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.401589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027047 (E_RNA) where: Base-Base interactions energy: -380.554 where: short stacking energy: -141.726 Base-Backbone interact. energy: -0.415 local terms energy: -142.655482 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -521.722500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.722500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329834 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.624 local terms energy: -149.848250 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.607 (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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -462.020461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.020461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.601533 (E_RNA) where: Base-Base interactions energy: -346.875 where: short stacking energy: -130.260 Base-Backbone interact. energy: 4.644 local terms energy: -132.764357 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 12.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -420.880902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.880902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.330032 (E_RNA) where: Base-Base interactions energy: -310.565 where: short stacking energy: -126.624 Base-Backbone interact. energy: 3.233 local terms energy: -125.998213 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 12.449 (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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -332.488628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.488628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.755122 (E_RNA) where: Base-Base interactions energy: -239.191 where: short stacking energy: -101.467 Base-Backbone interact. energy: -0.853 local terms energy: -108.710975 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 16.266 (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: 56 Temperature: 0.900000 Total energy: -605.137250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.215782 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.002 local terms energy: -163.919112 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -601.055943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.297070 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.003 local terms energy: -164.878522 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -542.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.879693 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.113 local terms energy: -148.059605 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -539.866674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.866674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.749392 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.997 local terms energy: -141.861999 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -531.580263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.580263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.909940 (E_RNA) where: Base-Base interactions energy: -383.036 where: short stacking energy: -147.398 Base-Backbone interact. energy: 0.409 local terms energy: -151.282098 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -534.719546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.620604 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.799 local terms energy: -140.178642 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -527.189663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.189663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.873940 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.732 local terms energy: -142.800087 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -478.981722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.981722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.537340 (E_RNA) where: Base-Base interactions energy: -361.724 where: short stacking energy: -134.613 Base-Backbone interact. energy: 1.850 local terms energy: -129.662846 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 10.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -434.264332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.264332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.910691 (E_RNA) where: Base-Base interactions energy: -332.121 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.050 local terms energy: -105.739870 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -376.140875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.140875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.780036 (E_RNA) where: Base-Base interactions energy: -275.191 where: short stacking energy: -94.806 Base-Backbone interact. energy: 2.805 local terms energy: -110.394012 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -610.302495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.302495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614217 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -176.249 Base-Backbone interact. energy: -0.041 local terms energy: -166.664037 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -605.633199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.854936 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.004 local terms energy: -166.926531 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -548.878185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.878185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.835693 (E_RNA) where: Base-Base interactions energy: -403.752 where: short stacking energy: -153.505 Base-Backbone interact. energy: 0.221 local terms energy: -146.304580 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -534.759945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.759945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.941897 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.493 local terms energy: -143.091569 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -525.845432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.845432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.277590 (E_RNA) where: Base-Base interactions energy: -384.129 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.057 local terms energy: -143.091055 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -37.822 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: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -534.484807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.484807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.435810 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.476 local terms energy: -146.467135 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -527.460811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.460811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.089994 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -141.386 Base-Backbone interact. energy: 0.137 local terms energy: -148.528599 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -41.346 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: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -510.272226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.272226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.820365 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -144.752 Base-Backbone interact. energy: -0.055 local terms energy: -123.444281 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.202 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: 57 Temperature: 1.300000 Total energy: -443.099154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.099154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.035984 (E_RNA) where: Base-Base interactions energy: -336.286 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.617 local terms energy: -119.132267 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 12.937 (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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -404.656745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.656745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.837377 (E_RNA) where: Base-Base interactions energy: -305.655 where: short stacking energy: -107.785 Base-Backbone interact. energy: 1.566 local terms energy: -107.748250 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 7.181 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -610.277664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.277664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481026 (E_RNA) where: Base-Base interactions energy: -443.927 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.001 local terms energy: -166.552896 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -604.938591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.938591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.216218 (E_RNA) where: Base-Base interactions energy: -445.506 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.001 local terms energy: -159.709158 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.735 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -556.678618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.678618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788129 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.493 local terms energy: -138.091822 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -534.386941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.386941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.919772 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.026 local terms energy: -137.093269 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -542.482754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.482754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.092530 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.334 local terms energy: -141.052913 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -528.747837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.747837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.588158 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.037 local terms energy: -140.287144 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -37.034 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -529.901538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.901538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.500488 (E_RNA) where: Base-Base interactions energy: -396.173 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.092 local terms energy: -134.235222 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -511.575628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.575628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.070035 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -141.472 Base-Backbone interact. energy: 0.775 local terms energy: -126.369729 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -440.315666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.315666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.423823 (E_RNA) where: Base-Base interactions energy: -344.041 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.957 local terms energy: -110.425403 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 15.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -383.630319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.630319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.654724 (E_RNA) where: Base-Base interactions energy: -282.646 where: short stacking energy: -102.293 Base-Backbone interact. energy: 3.809 local terms energy: -110.817826 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -601.436246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705704 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.004 local terms energy: -162.410994 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -603.004449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205161 (E_RNA) where: Base-Base interactions energy: -442.460 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.002 local terms energy: -160.743506 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -548.373034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.373034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.500697 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.480 local terms energy: -146.054303 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 3.128 (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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -565.502773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893401 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.312 local terms energy: -150.395705 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -524.649609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.649609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685314 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.135 local terms energy: -143.500434 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -530.829687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.829687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.194515 (E_RNA) where: Base-Base interactions energy: -390.245 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.249 local terms energy: -140.700566 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -507.963123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.963123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789999 (E_RNA) where: Base-Base interactions energy: -370.154 where: short stacking energy: -132.807 Base-Backbone interact. energy: 1.815 local terms energy: -140.450676 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -478.804568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.804568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.494737 (E_RNA) where: Base-Base interactions energy: -359.024 where: short stacking energy: -136.258 Base-Backbone interact. energy: 1.058 local terms energy: -131.528851 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -494.934228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.934228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.512970 (E_RNA) where: Base-Base interactions energy: -368.065 where: short stacking energy: -128.972 Base-Backbone interact. energy: 1.180 local terms energy: -133.628249 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -382.756894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.756894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.929794 (E_RNA) where: Base-Base interactions energy: -275.852 where: short stacking energy: -90.278 Base-Backbone interact. energy: 3.950 local terms energy: -119.028064 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -605.454540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628300 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.001 local terms energy: -164.605752 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -615.605103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.605103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.693457 (E_RNA) where: Base-Base interactions energy: -443.203 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.001 local terms energy: -172.490046 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -50.432 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -576.011385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.011385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316463 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.648 local terms energy: -150.295702 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -45.167 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -557.800040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.800040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.304277 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -155.356 Base-Backbone interact. energy: 0.690 local terms energy: -150.732729 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -546.164577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.164577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.783526 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.097 local terms energy: -149.285256 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -518.783454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.616638 (E_RNA) where: Base-Base interactions energy: -381.794 where: short stacking energy: -145.142 Base-Backbone interact. energy: 2.538 local terms energy: -142.361194 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -504.685290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.685290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.822582 (E_RNA) where: Base-Base interactions energy: -372.446 where: short stacking energy: -141.566 Base-Backbone interact. energy: 3.311 local terms energy: -146.687667 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 11.137 (S_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: -497.483185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.947981 (E_RNA) where: Base-Base interactions energy: -373.069 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.398 local terms energy: -126.480224 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -484.663442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.195274 (E_RNA) where: Base-Base interactions energy: -356.534 where: short stacking energy: -134.309 Base-Backbone interact. energy: -0.404 local terms energy: -133.257290 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 5.532 (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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -390.800858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.800858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.179674 (E_RNA) where: Base-Base interactions energy: -296.867 where: short stacking energy: -111.293 Base-Backbone interact. energy: 3.893 local terms energy: -106.206228 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -608.466650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.466650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590171 (E_RNA) where: Base-Base interactions energy: -448.879 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.042 local terms energy: -159.669135 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.101 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -599.929774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.929774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073379 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -159.429548 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -48.798 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: 61 Temperature: 1.000000 Total energy: -570.796600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.036322 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -160.548 Base-Backbone interact. energy: 0.069 local terms energy: -147.446912 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -567.430997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604964 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -155.269 Base-Backbone interact. energy: -1.093 local terms energy: -141.823062 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -545.189913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.856482 (E_RNA) where: Base-Base interactions energy: -398.580 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.047 local terms energy: -147.229701 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -517.619241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.619241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217601 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -149.547 Base-Backbone interact. energy: 0.590 local terms energy: -135.574336 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -488.908837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.908837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.023339 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.508 local terms energy: -119.326213 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 11.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -505.321244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.321244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.817011 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -135.059 Base-Backbone interact. energy: -1.083 local terms energy: -127.101168 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -492.507180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.542968 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -144.204 Base-Backbone interact. energy: 0.598 local terms energy: -116.427001 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -384.819987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.819987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.945558 (E_RNA) where: Base-Base interactions energy: -287.221 where: short stacking energy: -101.493 Base-Backbone interact. energy: 3.811 local terms energy: -104.536418 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -27.495 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -601.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.956790 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.572288 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -596.472051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.472051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.638659 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.282 local terms energy: -157.629450 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -52.051 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: 62 Temperature: 1.000000 Total energy: -565.899326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.514408 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.395 local terms energy: -150.934017 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -46.481 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -564.067624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575659 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -162.321 Base-Backbone interact. energy: -1.531 local terms energy: -145.287922 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -535.031714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.031714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.426622 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.780 local terms energy: -130.882032 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -512.769690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.769690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.056256 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.425 local terms energy: -127.700706 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 2.287 (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: 62 Temperature: 1.200000 Total energy: -523.527067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.527067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.294155 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -146.136 Base-Backbone interact. energy: -1.451 local terms energy: -133.720805 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -478.544771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.544771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.092382 (E_RNA) where: Base-Base interactions energy: -352.532 where: short stacking energy: -131.642 Base-Backbone interact. energy: -1.361 local terms energy: -139.198822 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 14.548 (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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -481.447325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.447325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.327401 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -126.475 Base-Backbone interact. energy: -0.142 local terms energy: -133.194385 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -389.702545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.702545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.564772 (E_RNA) where: Base-Base interactions energy: -291.001 where: short stacking energy: -101.615 Base-Backbone interact. energy: -1.285 local terms energy: -104.279280 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -614.625693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.625693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.808311 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.000 local terms energy: -173.530739 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -596.841771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.841771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095785 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.633 local terms energy: -160.892700 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -572.304103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537976 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -162.554 Base-Backbone interact. energy: -1.239 local terms energy: -147.862025 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -557.485991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.973324 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.499 local terms energy: -140.196770 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -527.731642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.731642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814097 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.011 local terms energy: -134.358497 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -42.470 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -529.863473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.863473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.766433 (E_RNA) where: Base-Base interactions energy: -388.508 where: short stacking energy: -141.596 Base-Backbone interact. energy: 0.254 local terms energy: -142.512880 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -509.901318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327136 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -141.083 Base-Backbone interact. energy: 0.645 local terms energy: -129.426596 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -471.796521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.796521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903234 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -142.969 Base-Backbone interact. energy: 1.398 local terms energy: -133.612885 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 10.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -497.839970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.839970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.086719 (E_RNA) where: Base-Base interactions energy: -360.049 where: short stacking energy: -130.320 Base-Backbone interact. energy: 1.196 local terms energy: -140.233366 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -39.090 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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -408.023032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.023032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.485187 (E_RNA) where: Base-Base interactions energy: -300.270 where: short stacking energy: -102.036 Base-Backbone interact. energy: 0.345 local terms energy: -110.560230 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -607.527529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.527529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791524 (E_RNA) where: Base-Base interactions energy: -444.516 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.001 local terms energy: -163.274395 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -603.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999857 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.000 local terms energy: -161.908318 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -571.355156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.355156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552004 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -159.229 Base-Backbone interact. energy: -1.647 local terms energy: -147.881565 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -565.376959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.376959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.820629 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -162.035 Base-Backbone interact. energy: -1.310 local terms energy: -148.240315 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -539.216577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.216577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.535747 (E_RNA) where: Base-Base interactions energy: -397.825 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.240 local terms energy: -141.471116 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -533.191728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.191728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531765 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.697 local terms energy: -134.166391 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -41.650 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -514.632614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.632614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.897855 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -143.055 Base-Backbone interact. energy: 1.576 local terms energy: -134.890242 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -468.788970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.788970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.608573 (E_RNA) where: Base-Base interactions energy: -349.879 where: short stacking energy: -133.447 Base-Backbone interact. energy: 0.248 local terms energy: -130.977274 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 11.820 (S_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: -511.300218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.300218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.739576 (E_RNA) where: Base-Base interactions energy: -379.738 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.370 local terms energy: -132.631928 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -415.328674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.328674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.184883 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -108.339 Base-Backbone interact. energy: 2.016 local terms energy: -123.230821 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -608.817853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.817853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.043574 (E_RNA) where: Base-Base interactions energy: -453.794 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.001 local terms energy: -155.248794 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -581.692792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.915038 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.963 local terms energy: -149.236016 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -592.648457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761944 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.001 local terms energy: -158.626392 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -560.284103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693402 (E_RNA) where: Base-Base interactions energy: -422.157 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.146 local terms energy: -138.390747 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -553.341713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586106 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.883 local terms energy: -142.856180 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -529.019358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.019358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.893449 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.235 local terms energy: -139.312964 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -509.088369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.321930 (E_RNA) where: Base-Base interactions energy: -371.111 where: short stacking energy: -139.019 Base-Backbone interact. energy: 1.299 local terms energy: -142.510018 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 3.234 (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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -506.861487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.861487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.937706 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.047 local terms energy: -139.092370 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -472.933597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.933597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.859766 (E_RNA) where: Base-Base interactions energy: -350.174 where: short stacking energy: -132.008 Base-Backbone interact. energy: 0.224 local terms energy: -134.909980 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 11.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -401.466939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.466939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.244771 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.611 local terms energy: -102.503268 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 5.778 (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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -611.119212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.119212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.226064 (E_RNA) where: Base-Base interactions energy: -449.764 where: short stacking energy: -177.092 Base-Backbone interact. energy: -0.002 local terms energy: -161.460364 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.286 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -583.352649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772831 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.513 local terms energy: -150.782729 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -594.193511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436624 (E_RNA) where: Base-Base interactions energy: -441.018 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.003 local terms energy: -153.415089 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -548.069056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.390045 (E_RNA) where: Base-Base interactions energy: -409.893 where: short stacking energy: -148.749 Base-Backbone interact. energy: 3.929 local terms energy: -142.425896 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -559.152106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.452111 (E_RNA) where: Base-Base interactions energy: -409.493 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.327 local terms energy: -149.631697 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -533.983158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.983158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.197392 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -141.316 Base-Backbone interact. energy: 0.046 local terms energy: -137.375233 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -39.758 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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -515.312719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.312719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.181502 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.708 local terms energy: -130.170204 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -489.348325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.348325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.039686 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -141.877 Base-Backbone interact. energy: 1.133 local terms energy: -119.407870 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -463.465471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.465471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.212225 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.174 local terms energy: -124.022298 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -38.273 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -392.423336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.423336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.135295 (E_RNA) where: Base-Base interactions energy: -293.566 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.969 local terms energy: -101.600563 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -606.861363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.095816 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.003 local terms energy: -165.544952 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -604.966669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203364 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.001 local terms energy: -163.783110 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.643 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -577.794991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953742 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -158.943 Base-Backbone interact. energy: -1.053 local terms energy: -147.986367 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -572.312446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.661940 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.286 local terms energy: -150.388811 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -545.704215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.704215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.146832 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.034 local terms energy: -132.635431 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -39.629 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: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -535.112594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.780619 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -152.580 Base-Backbone interact. energy: 0.395 local terms energy: -139.449412 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -498.495906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.559393 (E_RNA) where: Base-Base interactions energy: -369.603 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.266 local terms energy: -132.691040 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -500.133637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.373483 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.082 local terms energy: -130.328305 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 1.240 (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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -450.350667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.350667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.723905 (E_RNA) where: Base-Base interactions energy: -353.799 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.949 local terms energy: -112.975176 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 17.373 (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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -403.425138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.425138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.180266 (E_RNA) where: Base-Base interactions energy: -301.437 where: short stacking energy: -109.425 Base-Backbone interact. energy: 0.817 local terms energy: -105.560111 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -610.751897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.986539 (E_RNA) where: Base-Base interactions energy: -447.144 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.014 local terms energy: -163.828482 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -593.876285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260953 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.015 local terms energy: -162.222725 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.034 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -576.431589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.632340 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.187 local terms energy: -152.455433 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.026 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -568.820352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.049238 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.638 local terms energy: -143.433083 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -44.768 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: 68 Temperature: 1.100000 Total energy: -540.322715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.322715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.604001 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.398 local terms energy: -139.399098 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -540.329181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.329181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478305 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.358 local terms energy: -141.036468 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -499.347342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.347342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.695079 (E_RNA) where: Base-Base interactions energy: -366.381 where: short stacking energy: -141.128 Base-Backbone interact. energy: 3.977 local terms energy: -141.290799 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -494.044386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.044386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.589255 (E_RNA) where: Base-Base interactions energy: -352.379 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.824 local terms energy: -144.386514 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -477.352445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.352445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.097205 (E_RNA) where: Base-Base interactions energy: -350.319 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.157 local terms energy: -135.620408 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 8.745 (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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -400.526347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.526347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.942180 (E_RNA) where: Base-Base interactions energy: -304.560 where: short stacking energy: -103.264 Base-Backbone interact. energy: 0.733 local terms energy: -100.114895 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.025351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327292 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -175.887 Base-Backbone interact. energy: -0.019 local terms energy: -167.257332 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -600.109288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.109288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365424 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.001 local terms energy: -160.666292 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -579.733284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.733284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874375 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.405 local terms energy: -151.652180 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -46.054 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -571.739289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124113 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.423 local terms energy: -156.896125 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -516.977647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.977647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.144132 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.332 local terms energy: -135.315007 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -537.586951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.586951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476386 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -154.174 Base-Backbone interact. energy: 0.018 local terms energy: -139.060297 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -513.577876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.577876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.035373 (E_RNA) where: Base-Base interactions energy: -375.104 where: short stacking energy: -141.130 Base-Backbone interact. energy: 0.049 local terms energy: -142.980544 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -493.655263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.158538 (E_RNA) where: Base-Base interactions energy: -363.408 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.181 local terms energy: -136.635729 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -467.069492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.069492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.629103 (E_RNA) where: Base-Base interactions energy: -344.602 where: short stacking energy: -126.408 Base-Backbone interact. energy: 0.002 local terms energy: -134.028772 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 11.560 (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: 69 Temperature: 1.350000 Total energy: -399.908166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.908166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.478780 (E_RNA) where: Base-Base interactions energy: -308.055 where: short stacking energy: -112.508 Base-Backbone interact. energy: 0.365 local terms energy: -97.789157 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -5.632 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -609.147608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.147608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320510 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.578 local terms energy: -167.187949 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -51.004 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: 70 Temperature: 0.950000 Total energy: -592.887552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.887552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979816 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.001 local terms energy: -153.134202 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -575.523013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.523013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846540 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.911 local terms energy: -154.212941 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -575.729307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.951387 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.731 local terms energy: -148.519507 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -46.455 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -555.816505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.816505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000850 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.497 local terms energy: -143.341057 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -516.337008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.337008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.574854 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -148.108 Base-Backbone interact. energy: 0.126 local terms energy: -132.543661 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -489.232567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.835251 (E_RNA) where: Base-Base interactions energy: -362.916 where: short stacking energy: -134.711 Base-Backbone interact. energy: -0.692 local terms energy: -130.791196 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -498.599351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.599351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.902737 (E_RNA) where: Base-Base interactions energy: -365.705 where: short stacking energy: -133.708 Base-Backbone interact. energy: 1.975 local terms energy: -137.172505 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -467.100741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.100741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.758227 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -133.145 Base-Backbone interact. energy: 2.739 local terms energy: -129.613114 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -376.843995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.843995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.940881 (E_RNA) where: Base-Base interactions energy: -283.783 where: short stacking energy: -96.035 Base-Backbone interact. energy: 2.867 local terms energy: -103.024691 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 7.097 (S_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: 71 Temperature: 0.900000 Total energy: -613.006474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.070980 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.003 local terms energy: -169.817850 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -603.898556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053167 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.000 local terms energy: -168.631795 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -571.448913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.448913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981979 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.970 local terms energy: -147.461665 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -42.709 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -565.058770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.276953 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -156.994 Base-Backbone interact. energy: -1.098 local terms energy: -144.732034 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -46.322 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -545.155321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.721377 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -147.482 Base-Backbone interact. energy: 2.067 local terms energy: -147.569617 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -518.043347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.043347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.714839 (E_RNA) where: Base-Base interactions energy: -376.094 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.892 local terms energy: -142.729153 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -42.481 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: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -494.635837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.635837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.673651 (E_RNA) where: Base-Base interactions energy: -365.393 where: short stacking energy: -133.229 Base-Backbone interact. energy: 0.866 local terms energy: -133.105507 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -525.975790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.975790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.918230 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.842 local terms energy: -138.449094 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -447.818771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.818771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.861086 (E_RNA) where: Base-Base interactions energy: -335.107 where: short stacking energy: -124.985 Base-Backbone interact. energy: 3.162 local terms energy: -129.915587 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 14.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -376.835040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.835040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.485358 (E_RNA) where: Base-Base interactions energy: -271.137 where: short stacking energy: -99.388 Base-Backbone interact. energy: 4.278 local terms energy: -115.626647 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -615.072729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.072729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.289085 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.001 local terms energy: -169.540643 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -594.290687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.290687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327801 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -163.758655 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -565.442385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871205 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.985 local terms energy: -148.092887 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -573.978444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299019 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.586 local terms energy: -154.941089 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -539.877325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.877325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154333 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.474 local terms energy: -141.222816 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -540.065909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.065909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.566644 (E_RNA) where: Base-Base interactions energy: -395.348 where: short stacking energy: -142.028 Base-Backbone interact. energy: -1.014 local terms energy: -144.204308 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -512.126620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.126620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.038607 (E_RNA) where: Base-Base interactions energy: -372.417 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.264 local terms energy: -140.357793 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -491.670965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.670965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.088560 (E_RNA) where: Base-Base interactions energy: -361.049 where: short stacking energy: -142.044 Base-Backbone interact. energy: 0.261 local terms energy: -136.328948 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -460.393316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.393748 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -132.459 Base-Backbone interact. energy: 5.206 local terms energy: -125.690368 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -403.517158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.517158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.487518 (E_RNA) where: Base-Base interactions energy: -296.848 where: short stacking energy: -94.936 Base-Backbone interact. energy: -0.048 local terms energy: -108.592158 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -610.112837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.112837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.482216 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.401 local terms energy: -166.813645 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -608.013396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.013396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.251991 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.000 local terms energy: -167.459270 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.158 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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -564.666935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.666935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827290 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.242 local terms energy: -143.892075 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -570.711683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726960 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.203 local terms energy: -150.804434 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -538.474748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.474748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778390 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -145.791 Base-Backbone interact. energy: 0.308 local terms energy: -144.256464 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -41.597 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -518.564064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.564064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.302243 (E_RNA) where: Base-Base interactions energy: -387.671 where: short stacking energy: -137.213 Base-Backbone interact. energy: 1.718 local terms energy: -133.349694 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -533.104527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.104527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.676559 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.342 local terms energy: -134.328362 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -480.092284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.092284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.647554 (E_RNA) where: Base-Base interactions energy: -358.826 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.047 local terms energy: -134.539919 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 12.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -486.493327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.493327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.355144 (E_RNA) where: Base-Base interactions energy: -370.893 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.607 local terms energy: -118.854384 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -397.271063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.271063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.115236 (E_RNA) where: Base-Base interactions energy: -289.899 where: short stacking energy: -102.381 Base-Backbone interact. energy: 9.049 local terms energy: -121.266102 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -603.911705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054635 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.000 local terms energy: -161.581758 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -605.921688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.921688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090861 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.001 local terms energy: -165.655719 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -574.933704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154790 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.502 local terms energy: -153.266020 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -567.789904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.977716 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.450 local terms energy: -145.605992 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -540.314892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.314892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.957284 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -146.593 Base-Backbone interact. energy: 1.490 local terms energy: -144.579755 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -519.422343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.422343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.812940 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -137.699 Base-Backbone interact. energy: 1.676 local terms energy: -136.326624 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -517.863891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.863891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.527172 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.681 local terms energy: -128.266093 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -39.516 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -477.787367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.787367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.216669 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.156 local terms energy: -131.855183 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 12.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -472.502204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.502204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.575596 (E_RNA) where: Base-Base interactions energy: -356.600 where: short stacking energy: -139.171 Base-Backbone interact. energy: -0.014 local terms energy: -118.961921 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 3.073 (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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -356.746441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.746441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.336091 (E_RNA) where: Base-Base interactions energy: -272.596 where: short stacking energy: -109.445 Base-Backbone interact. energy: 1.948 local terms energy: -98.688726 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 12.590 (S_DIST_RNA) chem. 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: -606.090910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285105 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.002 local terms energy: -165.507063 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -608.737992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.737992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114635 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.001 local terms energy: -170.247997 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -578.029722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333101 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.609 local terms energy: -149.621134 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -45.664 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -569.941508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551852 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.294 local terms energy: -147.513111 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -535.761698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.761698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.249987 (E_RNA) where: Base-Base interactions energy: -397.513 where: short stacking energy: -148.046 Base-Backbone interact. energy: 1.051 local terms energy: -139.787899 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -41.174 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -539.700811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.700811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.113836 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.554 local terms energy: -142.882328 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -40.126 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: 75 Temperature: 1.200000 Total energy: -525.821908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.821908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.161815 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -145.990 Base-Backbone interact. energy: 0.950 local terms energy: -132.375371 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.340 (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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -483.078249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.078249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.283593 (E_RNA) where: Base-Base interactions energy: -373.164 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.219 local terms energy: -120.900761 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -495.775105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.775105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.827864 (E_RNA) where: Base-Base interactions energy: -372.847 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.407 local terms energy: -126.907157 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -411.433332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.433332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.236444 (E_RNA) where: Base-Base interactions energy: -296.088 where: short stacking energy: -106.515 Base-Backbone interact. energy: 3.775 local terms energy: -124.923871 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 5.803 (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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -612.635807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.635807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.880413 (E_RNA) where: Base-Base interactions energy: -444.088 where: short stacking energy: -175.849 Base-Backbone interact. energy: -0.041 local terms energy: -168.751188 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -602.612437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836408 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.001 local terms energy: -162.395888 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.301 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: 76 Temperature: 1.000000 Total energy: -571.415063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.016050 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -162.113 Base-Backbone interact. energy: -1.184 local terms energy: -153.140011 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -574.270937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468252 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.818 local terms energy: -158.191918 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -46.546 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: 76 Temperature: 1.100000 Total energy: -546.930140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220330 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -152.376 Base-Backbone interact. energy: 3.365 local terms energy: -135.672580 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -40.214 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -547.204406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712805 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.003 local terms energy: -145.215471 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -488.550793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.550793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.955313 (E_RNA) where: Base-Base interactions energy: -358.256 where: short stacking energy: -131.138 Base-Backbone interact. energy: 1.241 local terms energy: -142.939989 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 11.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -533.965472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.398464 (E_RNA) where: Base-Base interactions energy: -402.107 where: short stacking energy: -149.230 Base-Backbone interact. energy: 0.264 local terms energy: -132.554810 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -473.060208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.060208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.028506 (E_RNA) where: Base-Base interactions energy: -355.210 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.316 local terms energy: -121.502841 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -387.658758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.658758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.072464 (E_RNA) where: Base-Base interactions energy: -278.117 where: short stacking energy: -92.003 Base-Backbone interact. energy: -1.120 local terms energy: -115.835512 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -624.294301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.294301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.432773 (E_RNA) where: Base-Base interactions energy: -446.701 where: short stacking energy: -175.814 Base-Backbone interact. energy: -0.000 local terms energy: -177.731353 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -51.343 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -575.925574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.108296 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.299 local terms energy: -160.535070 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -45.830 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: 77 Temperature: 1.000000 Total energy: -591.794129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.794129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869146 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.000 local terms energy: -162.551605 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -46.148 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -571.761351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954606 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.141 local terms energy: -158.389298 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -45.695 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: 77 Temperature: 1.100000 Total energy: -532.287272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.287272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.110863 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.062 local terms energy: -142.646006 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -488.526615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.748443 (E_RNA) where: Base-Base interactions energy: -365.277 where: short stacking energy: -136.742 Base-Backbone interact. energy: 5.910 local terms energy: -140.381770 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -527.792945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.792945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.172489 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -150.153 Base-Backbone interact. energy: 1.672 local terms energy: -127.098636 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -40.018 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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -527.311174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.311174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658359 (E_RNA) where: Base-Base interactions energy: -396.914 where: short stacking energy: -151.649 Base-Backbone interact. energy: 0.401 local terms energy: -131.145661 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -40.192 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -472.908084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.908084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.318695 (E_RNA) where: Base-Base interactions energy: -359.660 where: short stacking energy: -135.735 Base-Backbone interact. energy: 4.540 local terms energy: -120.198782 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -371.241164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.241164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.139484 (E_RNA) where: Base-Base interactions energy: -284.359 where: short stacking energy: -102.537 Base-Backbone interact. energy: 1.900 local terms energy: -97.679925 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -608.301062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.301062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433539 (E_RNA) where: Base-Base interactions energy: -448.609 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.000 local terms energy: -159.824189 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.043 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -580.560540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.560540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781354 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.173 local terms energy: -156.853053 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.255 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -602.706450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193256 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.041 local terms energy: -168.699749 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -582.563814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998979 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.008 local terms energy: -161.938108 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -523.426134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.426134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.544417 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -138.154 Base-Backbone interact. energy: 1.111 local terms energy: -138.817657 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -37.506 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -487.097550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.097550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.429214 (E_RNA) where: Base-Base interactions energy: -359.457 where: short stacking energy: -145.137 Base-Backbone interact. energy: 2.353 local terms energy: -141.467498 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 10.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -514.601060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.601060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.167198 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -133.564 Base-Backbone interact. energy: -0.090 local terms energy: -140.034405 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -38.558 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -512.880168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.084903 (E_RNA) where: Base-Base interactions energy: -374.828 where: short stacking energy: -142.756 Base-Backbone interact. energy: 4.898 local terms energy: -144.155070 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -492.915437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.915437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.838420 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -136.513 Base-Backbone interact. energy: 3.343 local terms energy: -140.859553 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -413.585542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.585542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.510034 (E_RNA) where: Base-Base interactions energy: -301.140 where: short stacking energy: -101.325 Base-Backbone interact. energy: -0.575 local terms energy: -115.794603 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -614.767215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.767215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.878412 (E_RNA) where: Base-Base interactions energy: -448.564 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.001 local terms energy: -166.313255 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -595.001958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142012 (E_RNA) where: Base-Base interactions energy: -441.463 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.002 local terms energy: -153.677012 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -579.473817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.473817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.677873 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.290 local terms energy: -154.617902 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -46.192 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -575.423751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.423751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.892759 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.024 local terms energy: -161.198965 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -526.983262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.241211 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.006 local terms energy: -140.895995 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -519.842906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.842906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.580178 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.238 local terms energy: -116.296304 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -481.249916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.249916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.359454 (E_RNA) where: Base-Base interactions energy: -358.377 where: short stacking energy: -128.764 Base-Backbone interact. energy: 1.408 local terms energy: -133.758923 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -499.797114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.797114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.970979 (E_RNA) where: Base-Base interactions energy: -359.384 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.170 local terms energy: -142.416823 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 2.174 (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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -505.704799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.704799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.222337 (E_RNA) where: Base-Base interactions energy: -384.724 where: short stacking energy: -142.660 Base-Backbone interact. energy: 0.734 local terms energy: -124.232836 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 2.518 (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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -403.553740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.553740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.534001 (E_RNA) where: Base-Base interactions energy: -300.692 where: short stacking energy: -117.400 Base-Backbone interact. energy: -0.290 local terms energy: -108.552275 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. 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: -609.279952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.279952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484743 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.002 local terms energy: -165.617783 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -603.658449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.131785 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.002 local terms energy: -161.056083 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.012 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: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -574.894109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.088559 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.417 local terms energy: -156.261215 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -574.961142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010054 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.073 local terms energy: -149.781037 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.482 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: 80 Temperature: 1.100000 Total energy: -532.208990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.208990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195343 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.418 local terms energy: -149.097920 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -37.791 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -513.675872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.675872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.981256 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -138.965 Base-Backbone interact. energy: 0.231 local terms energy: -131.470822 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -514.993621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.993621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.556101 (E_RNA) where: Base-Base interactions energy: -386.820 where: short stacking energy: -137.837 Base-Backbone interact. energy: -0.211 local terms energy: -129.525983 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -468.391964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.391964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.277432 (E_RNA) where: Base-Base interactions energy: -350.793 where: short stacking energy: -136.248 Base-Backbone interact. energy: 3.864 local terms energy: -131.348608 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 9.885 (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: 80 Temperature: 1.300000 Total energy: -516.411558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.411558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.460788 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -137.768 Base-Backbone interact. energy: 0.274 local terms energy: -135.723141 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -38.003 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: 80 Temperature: 1.350000 Total energy: -400.350716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.350716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.761616 (E_RNA) where: Base-Base interactions energy: -297.330 where: short stacking energy: -110.433 Base-Backbone interact. energy: 0.111 local terms energy: -109.543042 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. 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: -612.732214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.732214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.772744 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.001 local terms energy: -170.451308 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.347 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: 81 Temperature: 0.950000 Total energy: -600.882586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.139755 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.279 local terms energy: -161.250800 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.555 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: 81 Temperature: 1.000000 Total energy: -578.727548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.727548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.874352 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.378 local terms energy: -156.878094 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -577.473452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.531259 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.060 local terms energy: -144.502259 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.103 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -534.335134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.335134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.471658 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.182 local terms energy: -141.043225 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -508.334557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.334557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.008642 (E_RNA) where: Base-Base interactions energy: -381.129 where: short stacking energy: -143.584 Base-Backbone interact. energy: -1.167 local terms energy: -128.712827 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -498.247518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.247518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.384557 (E_RNA) where: Base-Base interactions energy: -371.341 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.049 local terms energy: -128.994364 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 2.137 (S_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: -525.257101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.257101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.100133 (E_RNA) where: Base-Base interactions energy: -386.457 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.343 local terms energy: -139.300278 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -39.554 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -460.740356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.740356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.058074 (E_RNA) where: Base-Base interactions energy: -347.186 where: short stacking energy: -130.467 Base-Backbone interact. energy: 5.705 local terms energy: -130.577600 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -440.061901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.061901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.019594 (E_RNA) where: Base-Base interactions energy: -340.229 where: short stacking energy: -120.889 Base-Backbone interact. energy: 0.530 local terms energy: -102.320715 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -603.088384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.380605 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.001 local terms energy: -159.717927 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -609.594453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.594453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697806 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.001 local terms energy: -167.477971 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -572.900712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989956 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -160.273 Base-Backbone interact. energy: 2.108 local terms energy: -152.160577 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -573.717327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.717327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083008 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -161.197 Base-Backbone interact. energy: 0.095 local terms energy: -154.368012 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -44.410 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -519.566483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.566483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.184348 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -141.458 Base-Backbone interact. energy: 0.730 local terms energy: -142.497711 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -37.981 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -524.582655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.582655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858413 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -147.818 Base-Backbone interact. energy: 4.585 local terms energy: -140.462431 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -41.109 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -524.739401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.739401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.995467 (E_RNA) where: Base-Base interactions energy: -388.089 where: short stacking energy: -141.987 Base-Backbone interact. energy: 1.811 local terms energy: -139.718226 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -486.434205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611673 (E_RNA) where: Base-Base interactions energy: -354.118 where: short stacking energy: -132.429 Base-Backbone interact. energy: 1.114 local terms energy: -138.607600 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -467.560727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.560727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.268216 (E_RNA) where: Base-Base interactions energy: -348.398 where: short stacking energy: -132.486 Base-Backbone interact. energy: 1.287 local terms energy: -122.157199 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -459.279804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.279804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.676309 (E_RNA) where: Base-Base interactions energy: -335.312 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.078 local terms energy: -134.285618 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 10.397 (S_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: 83 Temperature: 0.900000 Total energy: -602.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203744 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.001 local terms energy: -161.973876 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -49.464 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: 83 Temperature: 0.950000 Total energy: -602.824833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.824833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.928135 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.000 local terms energy: -166.533913 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -584.794699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.190931 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.583 local terms energy: -159.338206 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -575.806444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328181 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.705 local terms energy: -155.519451 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -529.876240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.298512 (E_RNA) where: Base-Base interactions energy: -383.153 where: short stacking energy: -147.305 Base-Backbone interact. energy: 3.918 local terms energy: -152.063853 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 1.422 (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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -535.971830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355993 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -149.888 Base-Backbone interact. energy: 0.620 local terms energy: -135.720783 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -40.678 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: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -522.153609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.153609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.533745 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -141.224 Base-Backbone interact. energy: 0.380 local terms energy: -125.915723 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -38.646 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: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -481.183980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.183980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.513385 (E_RNA) where: Base-Base interactions energy: -353.090 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.197 local terms energy: -130.226964 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -479.661994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.661994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.898259 (E_RNA) where: Base-Base interactions energy: -355.465 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.782 local terms energy: -124.651294 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -455.842216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.842216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.921437 (E_RNA) where: Base-Base interactions energy: -348.086 where: short stacking energy: -126.658 Base-Backbone interact. energy: 1.915 local terms energy: -118.750172 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.014093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.014093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.303934 (E_RNA) where: Base-Base interactions energy: -449.398 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.042 local terms energy: -151.864725 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -606.481732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.481732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.559474 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.239 local terms energy: -164.703273 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -52.724 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -588.709599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017727 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.005 local terms energy: -153.509860 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -569.460274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.460274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.851353 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.265 local terms energy: -149.209016 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -538.439168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134113 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -150.584 Base-Backbone interact. energy: 7.161 local terms energy: -132.752012 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -38.565 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: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -520.418885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.418885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.737133 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.957 local terms energy: -133.004819 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -483.142529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.142529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.674067 (E_RNA) where: Base-Base interactions energy: -354.068 where: short stacking energy: -130.212 Base-Backbone interact. energy: 0.941 local terms energy: -131.546384 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -522.327628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.327628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.714791 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.099 local terms energy: -134.698882 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.489 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -489.315998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.315998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.248423 (E_RNA) where: Base-Base interactions energy: -358.935 where: short stacking energy: -125.283 Base-Backbone interact. energy: 0.870 local terms energy: -132.183570 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -450.650550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.650550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.791067 (E_RNA) where: Base-Base interactions energy: -343.075 where: short stacking energy: -136.393 Base-Backbone interact. energy: 2.362 local terms energy: -119.761015 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -613.627664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.627664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.964248 (E_RNA) where: Base-Base interactions energy: -442.924 where: short stacking energy: -177.692 Base-Backbone interact. energy: -0.240 local terms energy: -170.853985 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -592.720682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.812412 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.003 local terms energy: -158.350121 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.340 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: 85 Temperature: 1.000000 Total energy: -593.828124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051428 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.003 local terms energy: -154.278334 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -50.412 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -567.546557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.673434 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -159.253 Base-Backbone interact. energy: 0.165 local terms energy: -150.594923 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -45.983 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: 85 Temperature: 1.100000 Total energy: -543.655462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.655462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.339707 (E_RNA) where: Base-Base interactions energy: -405.911 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.199 local terms energy: -138.229785 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -516.039121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.039121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.221107 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -138.242 Base-Backbone interact. energy: 3.518 local terms energy: -146.645135 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -484.713157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.713157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.158549 (E_RNA) where: Base-Base interactions energy: -361.281 where: short stacking energy: -128.251 Base-Backbone interact. energy: 1.198 local terms energy: -125.074975 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -513.998233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.998233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.359422 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.074 local terms energy: -135.480801 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -41.164 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -485.887017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.887017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.706327 (E_RNA) where: Base-Base interactions energy: -359.111 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.018 local terms energy: -128.577199 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -439.329521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.329521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.059970 (E_RNA) where: Base-Base interactions energy: -343.566 where: short stacking energy: -131.373 Base-Backbone interact. energy: -0.562 local terms energy: -98.932322 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -1.619 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -594.947056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085989 (E_RNA) where: Base-Base interactions energy: -441.455 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.004 local terms energy: -153.626018 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -48.791 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -602.676286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990642 (E_RNA) where: Base-Base interactions energy: -445.908 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.001 local terms energy: -157.081111 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -598.527963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.930991 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.001 local terms energy: -170.927813 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -565.754926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.754926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.128900 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.551 local terms energy: -145.384605 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -541.994034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.994034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983983 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -143.627 Base-Backbone interact. energy: 3.910 local terms energy: -154.299659 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -512.314055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.314055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.959798 (E_RNA) where: Base-Base interactions energy: -376.782 where: short stacking energy: -134.019 Base-Backbone interact. energy: -0.152 local terms energy: -136.025551 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -496.596407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.273193 (E_RNA) where: Base-Base interactions energy: -365.917 where: short stacking energy: -131.473 Base-Backbone interact. energy: -0.620 local terms energy: -130.736654 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -32.120 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -518.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.012656 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -139.961 Base-Backbone interact. energy: 0.074 local terms energy: -140.025916 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -487.264278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.264278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.008773 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.151 local terms energy: -129.208857 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -450.920473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.920473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.164199 (E_RNA) where: Base-Base interactions energy: -345.463 where: short stacking energy: -123.198 Base-Backbone interact. energy: -0.122 local terms energy: -114.966375 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 9.244 (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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -588.796217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.796217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114314 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.004 local terms energy: -162.226419 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -604.729106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.729106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065445 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.001 local terms energy: -166.960142 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.409 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -594.867866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.867866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032267 (E_RNA) where: Base-Base interactions energy: -443.303 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.002 local terms energy: -151.727859 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.241 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -558.929704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.929704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.028879 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.175 local terms energy: -144.780815 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -44.883 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -547.165663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.165663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.596277 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -150.041 Base-Backbone interact. energy: 1.412 local terms energy: -148.607860 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -40.220 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -503.081953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730400 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -130.816 Base-Backbone interact. energy: 0.672 local terms energy: -137.230231 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -511.842856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.842856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.089815 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -144.195 Base-Backbone interact. energy: 2.432 local terms energy: -134.797764 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -517.429176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.429176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.949531 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -144.348 Base-Backbone interact. energy: 0.384 local terms energy: -136.601644 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -485.825044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.825044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.388595 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -136.183 Base-Backbone interact. energy: 0.233 local terms energy: -120.042536 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -36.982 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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -469.643559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.643559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.246331 (E_RNA) where: Base-Base interactions energy: -348.852 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.029 local terms energy: -126.734599 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 5.603 (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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -605.602361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.602361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825806 (E_RNA) where: Base-Base interactions energy: -446.011 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.001 local terms energy: -159.813663 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -601.527908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677289 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.000 local terms energy: -155.904992 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.819 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -565.726488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.726488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822350 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.315 local terms energy: -152.062777 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -595.366619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.366619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.572721 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.044 local terms energy: -157.894726 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -46.889 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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -537.725466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.725466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.093718 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -154.047 Base-Backbone interact. energy: 4.752 local terms energy: -133.721302 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -38.838 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: 88 Temperature: 1.150000 Total energy: -503.766956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.766956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.074545 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -132.964 Base-Backbone interact. energy: 0.051 local terms energy: -132.821097 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -35.092 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: 88 Temperature: 1.200000 Total energy: -534.037757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.277738 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.045 local terms energy: -145.664376 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -506.857807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.857807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.309545 (E_RNA) where: Base-Base interactions energy: -378.407 where: short stacking energy: -142.736 Base-Backbone interact. energy: 1.525 local terms energy: -134.427210 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -487.641970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.641970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.324759 (E_RNA) where: Base-Base interactions energy: -357.809 where: short stacking energy: -138.213 Base-Backbone interact. energy: -0.266 local terms energy: -131.249771 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -502.473132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.473132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.422539 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -137.145 Base-Backbone interact. energy: 0.666 local terms energy: -140.388012 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -613.016313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.016313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.173291 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.001 local terms energy: -172.565896 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -51.024 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: 89 Temperature: 0.950000 Total energy: -593.548371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713257 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.076 local terms energy: -153.497527 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -574.186450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683850 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.249 local terms energy: -151.839464 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -590.001602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191279 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.126 local terms energy: -155.057777 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.749 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: 89 Temperature: 1.100000 Total energy: -540.372523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.372523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.805507 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.502 local terms energy: -146.349103 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -38.825 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: 89 Temperature: 1.150000 Total energy: -537.292970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.893707 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -149.728 Base-Backbone interact. energy: 4.620 local terms energy: -135.123731 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -501.914444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.914444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412610 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -137.978 Base-Backbone interact. energy: 0.103 local terms energy: -133.058647 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -519.321712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.321712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.135054 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.062 local terms energy: -137.749287 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -508.688461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.688461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.420605 (E_RNA) where: Base-Base interactions energy: -377.597 where: short stacking energy: -140.589 Base-Backbone interact. energy: 2.204 local terms energy: -134.028056 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -39.575 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: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -542.707036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.707036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.583542 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.002 local terms energy: -148.023849 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -606.668153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.668153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827826 (E_RNA) where: Base-Base interactions energy: -443.976 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.001 local terms energy: -162.851334 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.433 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -603.042344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.195434 (E_RNA) where: Base-Base interactions energy: -443.030 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.411 local terms energy: -159.754888 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -604.295819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.295819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321617 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.002 local terms energy: -160.575202 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -565.315385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.315385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.661003 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.397 local terms energy: -154.436888 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -544.165086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.165086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.794280 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.221 local terms energy: -137.603300 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -532.862071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.862071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.660548 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -147.454 Base-Backbone interact. energy: -1.649 local terms energy: -135.098992 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -496.172675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.172675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813334 (E_RNA) where: Base-Base interactions energy: -364.002 where: short stacking energy: -136.047 Base-Backbone interact. energy: 0.711 local terms energy: -137.522188 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -495.295885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.295885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.060066 (E_RNA) where: Base-Base interactions energy: -362.851 where: short stacking energy: -131.110 Base-Backbone interact. energy: 3.005 local terms energy: -140.154974 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -551.424143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.424143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.765855 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.006 local terms energy: -136.474309 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -47.406 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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -502.675198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.518013 (E_RNA) where: Base-Base interactions energy: -371.103 where: short stacking energy: -136.739 Base-Backbone interact. energy: -0.479 local terms energy: -131.936213 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -41.342 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: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -612.094150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.094150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330040 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.001 local terms energy: -170.314928 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -602.545727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.545727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.603607 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.240 local terms energy: -165.380032 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -593.132620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.132620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270216 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.001 local terms energy: -166.729764 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -566.961806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133195 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.176 local terms energy: -145.454353 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -536.276447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.276447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.850405 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.498 local terms energy: -139.233343 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -538.216040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.216040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.250289 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -150.449 Base-Backbone interact. energy: 1.742 local terms energy: -147.083536 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -506.096971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.096971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.485813 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -141.927 Base-Backbone interact. energy: 4.300 local terms energy: -132.428921 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -551.578043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963543 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.020 local terms energy: -140.300126 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -482.167809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.167809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.075119 (E_RNA) where: Base-Base interactions energy: -363.960 where: short stacking energy: -129.163 Base-Backbone interact. energy: 1.276 local terms energy: -120.834453 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -497.386416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.386416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.146186 (E_RNA) where: Base-Base interactions energy: -373.315 where: short stacking energy: -144.281 Base-Backbone interact. energy: 1.525 local terms energy: -128.355374 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -612.775421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.775421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.087990 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.000 local terms energy: -171.277055 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -50.793 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -596.969435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.123489 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.811 local terms energy: -157.250821 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -48.760 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: 92 Temperature: 1.000000 Total energy: -579.055971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265734 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.063 local terms energy: -151.252318 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -596.450917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656637 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.002 local terms energy: -155.242753 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.699 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: 92 Temperature: 1.100000 Total energy: -555.629025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.854136 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -152.545 Base-Backbone interact. energy: 0.123 local terms energy: -147.888272 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -42.456 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -543.626874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.626874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.236285 (E_RNA) where: Base-Base interactions energy: -400.817 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.165 local terms energy: -143.254567 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -560.625329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.841174 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.003 local terms energy: -141.643981 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -49.457 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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -519.298569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.298569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685901 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -152.226 Base-Backbone interact. energy: 0.292 local terms energy: -121.782423 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -40.611 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -480.334546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.334546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.148395 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -138.855 Base-Backbone interact. energy: 1.283 local terms energy: -119.883250 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 6.814 (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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -466.774151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.774151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.527461 (E_RNA) where: Base-Base interactions energy: -340.421 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.635 local terms energy: -126.471645 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -37.174 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: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -605.330953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.330953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.641645 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.032 local terms energy: -158.980980 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -579.313153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.313153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634602 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.004 local terms energy: -148.771360 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -592.555243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.905708 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.002 local terms energy: -155.601083 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -52.654 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -597.072831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305290 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.000 local terms energy: -153.018128 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -47.724 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -547.830814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.098389 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -147.905 Base-Backbone interact. energy: 0.805 local terms energy: -148.447513 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -40.854 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -567.987970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.987970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564547 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.314 local terms energy: -150.393505 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.577 (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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -515.108120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.108120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.287153 (E_RNA) where: Base-Base interactions energy: -382.719 where: short stacking energy: -141.395 Base-Backbone interact. energy: 1.801 local terms energy: -135.369453 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -514.222066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.222066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.380311 (E_RNA) where: Base-Base interactions energy: -388.197 where: short stacking energy: -144.017 Base-Backbone interact. energy: 0.241 local terms energy: -130.425032 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -495.194537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.194537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.319423 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.438 local terms energy: -128.054406 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -489.125189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.125189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296866 (E_RNA) where: Base-Base interactions energy: -371.470 where: short stacking energy: -144.202 Base-Backbone interact. energy: 1.790 local terms energy: -120.617386 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -613.216098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.216098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.375692 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.312 local terms energy: -166.052401 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -52.305 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -588.443175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.443175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.596025 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.158 local terms energy: -148.850262 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -598.317109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428557 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.000 local terms energy: -160.480655 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -588.375259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.598762 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.003 local terms energy: -157.229493 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -571.907013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.907013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971917 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.001 local terms energy: -147.210693 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -548.899232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.255999 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.138 local terms energy: -149.556992 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -526.365205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.365205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.122024 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.142 local terms energy: -134.874169 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -511.929092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.929092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614017 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -146.880 Base-Backbone interact. energy: 0.249 local terms energy: -121.711630 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -497.093224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.093224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.349043 (E_RNA) where: Base-Base interactions energy: -368.477 where: short stacking energy: -138.491 Base-Backbone interact. energy: 0.593 local terms energy: -132.464919 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -495.437526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.437526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.754357 (E_RNA) where: Base-Base interactions energy: -372.633 where: short stacking energy: -136.610 Base-Backbone interact. energy: 3.085 local terms energy: -126.206059 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -613.506391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.752409 (E_RNA) where: Base-Base interactions energy: -445.363 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.001 local terms energy: -168.388916 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -602.967724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266699 (E_RNA) where: Base-Base interactions energy: -443.066 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.001 local terms energy: -160.200434 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.228 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: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -587.670183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.813491 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.007 local terms energy: -161.924803 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -594.699315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898828 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.001 local terms energy: -156.757185 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -582.150150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289991 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.005 local terms energy: -157.203089 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.400 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: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -531.300451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.412796 (E_RNA) where: Base-Base interactions energy: -389.769 where: short stacking energy: -142.815 Base-Backbone interact. energy: 2.373 local terms energy: -144.017077 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -40.768 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -505.916574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.916574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.585703 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -130.549 Base-Backbone interact. energy: 1.232 local terms energy: -134.440551 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -527.487235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.487235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.148512 (E_RNA) where: Base-Base interactions energy: -383.623 where: short stacking energy: -142.356 Base-Backbone interact. energy: 3.694 local terms energy: -148.219212 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -41.977 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -497.325820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.325820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.733140 (E_RNA) where: Base-Base interactions energy: -382.379 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.160 local terms energy: -115.194122 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -486.313504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.234376 (E_RNA) where: Base-Base interactions energy: -364.739 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.237 local terms energy: -125.258566 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -608.558986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.558986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.024609 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.001 local terms energy: -166.513762 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.300 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -605.012580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.012580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.608245 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.001 local terms energy: -167.218130 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -50.101 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -589.939823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176583 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.006 local terms energy: -158.355780 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -585.212803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991566 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.001 local terms energy: -160.563085 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -588.110184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.110184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220312 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.003 local terms energy: -164.345833 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -543.742476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393118 (E_RNA) where: Base-Base interactions energy: -405.481 where: short stacking energy: -148.624 Base-Backbone interact. energy: 2.340 local terms energy: -141.252368 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -514.728999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.728999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.407891 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -141.707 Base-Backbone interact. energy: 4.662 local terms energy: -138.376398 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -504.397793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.397793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.475723 (E_RNA) where: Base-Base interactions energy: -376.894 where: short stacking energy: -137.937 Base-Backbone interact. energy: 1.633 local terms energy: -130.214808 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -510.235917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.235917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.602502 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -138.552 Base-Backbone interact. energy: 0.065 local terms energy: -123.963839 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -38.890 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -490.990202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.990202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.925527 (E_RNA) where: Base-Base interactions energy: -357.161 where: short stacking energy: -142.445 Base-Backbone interact. energy: 1.877 local terms energy: -136.641650 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.935 (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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -610.437843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.437843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.564612 (E_RNA) where: Base-Base interactions energy: -449.308 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.001 local terms energy: -161.255288 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.387 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -606.554420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.879676 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.042 local terms energy: -168.010091 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -584.239874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.239874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539663 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.006 local terms energy: -161.625965 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -590.392832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.557340 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.012 local terms energy: -156.357213 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -578.430830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767484 (E_RNA) where: Base-Base interactions energy: -423.398 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.026 local terms energy: -155.344071 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -528.055996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.055996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.754744 (E_RNA) where: Base-Base interactions energy: -391.616 where: short stacking energy: -145.091 Base-Backbone interact. energy: 0.408 local terms energy: -139.547448 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -549.917986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503478 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.263 local terms energy: -151.613457 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -518.234023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.197287 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.005 local terms energy: -135.532755 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -495.456368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.500497 (E_RNA) where: Base-Base interactions energy: -368.324 where: short stacking energy: -135.831 Base-Backbone interact. energy: -0.067 local terms energy: -129.109363 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -490.842181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.842181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.138242 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.921 local terms energy: -119.941768 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -606.624095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.624095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720393 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.041 local terms energy: -167.001805 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -601.364734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.364734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558036 (E_RNA) where: Base-Base interactions energy: -440.834 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.007 local terms energy: -160.717137 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.318 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -600.298921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483136 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.000 local terms energy: -166.374163 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -576.342868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.424565 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.121 local terms energy: -136.455847 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -586.872855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.872855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245222 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.001 local terms energy: -159.555480 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -541.397767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.397767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.161392 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.704 local terms energy: -147.207599 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -40.905 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -540.446172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.446172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259357 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.027 local terms energy: -134.761143 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -498.874380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.874380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.036877 (E_RNA) where: Base-Base interactions energy: -369.110 where: short stacking energy: -135.379 Base-Backbone interact. energy: -0.021 local terms energy: -132.905210 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -513.510842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.510842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.510620 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -140.749 Base-Backbone interact. energy: 0.597 local terms energy: -129.877370 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -479.558966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.558966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.914337 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.581 local terms energy: -121.305099 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -617.670903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.670903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.009927 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.001 local terms energy: -173.168232 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -613.057813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.057813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.219849 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.003 local terms energy: -168.458572 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -50.416 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -595.218615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.218615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.451956 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.001 local terms energy: -168.052610 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.342 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -581.293617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604731 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.239 local terms energy: -149.558290 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -578.807088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015061 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.011 local terms energy: -152.184078 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.296 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -549.057907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.385709 (E_RNA) where: Base-Base interactions energy: -404.913 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.090 local terms energy: -144.382045 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -42.874 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -526.900086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.399310 (E_RNA) where: Base-Base interactions energy: -393.052 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.971 local terms energy: -133.376218 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -523.251730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215339 (E_RNA) where: Base-Base interactions energy: -390.521 where: short stacking energy: -146.649 Base-Backbone interact. energy: 0.286 local terms energy: -133.980909 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -503.671558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.671558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.112034 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.047 local terms energy: -121.095840 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -483.702577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.702577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.455186 (E_RNA) where: Base-Base interactions energy: -364.902 where: short stacking energy: -127.415 Base-Backbone interact. energy: 1.083 local terms energy: -120.635530 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -34.685 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -610.991833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.991833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220133 (E_RNA) where: Base-Base interactions energy: -443.402 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.000 local terms energy: -167.817700 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -603.276272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.276272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345982 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -171.270 Base-Backbone interact. energy: 0.531 local terms energy: -158.245215 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -601.321563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.321563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692911 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.003 local terms energy: -161.486313 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.061 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -582.701529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851038 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.003 local terms energy: -149.501150 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -551.900060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.103013 (E_RNA) where: Base-Base interactions energy: -407.032 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.245 local terms energy: -144.826384 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -574.718460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.792248 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.001 local terms energy: -147.277587 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -50.564 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -527.686355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.686355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.492655 (E_RNA) where: Base-Base interactions energy: -381.501 where: short stacking energy: -140.453 Base-Backbone interact. energy: 1.159 local terms energy: -148.150820 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -501.194038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.194038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.206580 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -146.608 Base-Backbone interact. energy: 0.649 local terms energy: -106.843340 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -494.953334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.953334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.789614 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -140.583 Base-Backbone interact. energy: 0.509 local terms energy: -131.186219 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 1.836 (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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -480.506803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.506803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.347011 (E_RNA) where: Base-Base interactions energy: -358.497 where: short stacking energy: -134.664 Base-Backbone interact. energy: 1.302 local terms energy: -126.151629 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -606.050189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.050189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306664 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -176.788 Base-Backbone interact. energy: -0.002 local terms energy: -167.449971 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -602.442297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768055 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.280 local terms energy: -163.012539 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -603.220639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508867 (E_RNA) where: Base-Base interactions energy: -444.970 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.161 local terms energy: -158.378069 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -584.468473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894253 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.000 local terms energy: -157.035354 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -549.267436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550947 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.215 local terms energy: -136.229858 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -567.746611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.240415 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -163.356 Base-Backbone interact. energy: 0.012 local terms energy: -140.484251 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -46.742 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -543.897713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.897713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237251 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -155.527 Base-Backbone interact. energy: 5.703 local terms energy: -138.722870 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -504.058686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.058686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.905399 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.087 local terms energy: -127.496995 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -487.257753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.873045 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -126.214 Base-Backbone interact. energy: 0.193 local terms energy: -127.605182 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -510.775616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.775616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.703096 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.050 local terms energy: -140.664137 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -608.846268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.846268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900220 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.048 local terms energy: -165.598932 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.676 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -605.825297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.825297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.926503 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.123 local terms energy: -164.573161 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -595.326798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.326798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.430520 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.005 local terms energy: -160.948285 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -582.286612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334910 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.004 local terms energy: -154.512520 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -556.727438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194342 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.231 local terms energy: -143.467608 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -551.197491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.197491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.479805 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.920 local terms energy: -147.604342 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.001 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -518.470196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.470196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.065421 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -139.821 Base-Backbone interact. energy: 2.694 local terms energy: -137.051008 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -41.375 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -510.933639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303612 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -134.889 Base-Backbone interact. energy: 3.408 local terms energy: -134.061544 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -36.369 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: 102 Temperature: 1.300000 Total energy: -506.400063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.400063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.686736 (E_RNA) where: Base-Base interactions energy: -379.914 where: short stacking energy: -146.991 Base-Backbone interact. energy: 0.638 local terms energy: -127.411340 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -39.727 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -453.304341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.304341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.926961 (E_RNA) where: Base-Base interactions energy: -343.196 where: short stacking energy: -128.852 Base-Backbone interact. energy: -0.022 local terms energy: -112.709797 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -608.367301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.367301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.504483 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.001 local terms energy: -166.135734 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -606.982565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080553 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.002 local terms energy: -167.995871 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -51.912 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -602.839354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.839354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.067537 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.002 local terms energy: -164.070914 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.124 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -561.159252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504882 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.082 local terms energy: -150.831894 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -574.230679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366050 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.043 local terms energy: -147.292973 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -567.091504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287256 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.347 local terms energy: -150.508774 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -526.944426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.944426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.601015 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -142.823 Base-Backbone interact. energy: 2.435 local terms energy: -130.990244 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -513.054936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.054936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704902 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.174 local terms energy: -131.756965 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -42.513 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -497.558788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.863582 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -147.442 Base-Backbone interact. energy: 10.145 local terms energy: -130.715331 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -477.879149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.879149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.086419 (E_RNA) where: Base-Base interactions energy: -350.534 where: short stacking energy: -132.875 Base-Backbone interact. energy: 1.287 local terms energy: -130.839621 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -610.298348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466781 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.001 local terms energy: -172.669597 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -597.152917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152917 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.044 local terms energy: -162.511840 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.663 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -594.171062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366361 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -175.804 Base-Backbone interact. energy: -0.104 local terms energy: -150.309532 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -51.994 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -573.771579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.234835 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.215 local terms energy: -155.260260 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -577.511933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.856981 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.247 local terms energy: -150.065033 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -48.688 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -573.477608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.689329 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.001 local terms energy: -155.006237 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.247 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -529.386562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.386562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.922056 (E_RNA) where: Base-Base interactions energy: -391.741 where: short stacking energy: -147.734 Base-Backbone interact. energy: -1.590 local terms energy: -136.591220 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -41.566 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -509.469128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.469128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.479948 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -143.643 Base-Backbone interact. energy: 0.917 local terms energy: -126.225216 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -41.594 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: 104 Temperature: 1.300000 Total energy: -496.068773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066986 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.144 local terms energy: -128.286399 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -466.343942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.343942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.982590 (E_RNA) where: Base-Base interactions energy: -341.558 where: short stacking energy: -122.953 Base-Backbone interact. energy: 0.592 local terms energy: -132.016529 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 6.639 (S_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: -608.336200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.336200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.861053 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.000 local terms energy: -167.312318 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -595.605995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.605995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990823 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.002 local terms energy: -159.063633 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -599.091664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493797 (E_RNA) where: Base-Base interactions energy: -445.001 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.003 local terms energy: -154.489261 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -588.485655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.485655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.892977 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.114 local terms energy: -163.446303 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.459 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -562.100675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.100675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.297212 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.279 local terms energy: -148.054311 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -42.071 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: 105 Temperature: 1.150000 Total energy: -589.072400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.072400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.315112 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.000 local terms energy: -162.245699 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -520.910566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.910566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.532932 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -149.896 Base-Backbone interact. energy: 4.514 local terms energy: -134.156573 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -487.739768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.739768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.371018 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -133.746 Base-Backbone interact. energy: -1.654 local terms energy: -124.151949 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 2.631 (S_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: 105 Temperature: 1.300000 Total energy: -510.731137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.731137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.389869 (E_RNA) where: Base-Base interactions energy: -385.685 where: short stacking energy: -143.224 Base-Backbone interact. energy: 1.258 local terms energy: -126.962944 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -38.273 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: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -460.832042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.832042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.326962 (E_RNA) where: Base-Base interactions energy: -351.104 where: short stacking energy: -121.169 Base-Backbone interact. energy: 1.207 local terms energy: -112.429947 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -606.578584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647205 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.000 local terms energy: -159.252904 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.716 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: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -595.515675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.515675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795399 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.284 local terms energy: -165.030765 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -49.370 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -598.549315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803285 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.019 local terms energy: -155.139495 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -591.471332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713059 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.039 local terms energy: -159.022660 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -586.882653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092202 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.005 local terms energy: -151.552238 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -543.433353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.817481 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -152.532 Base-Backbone interact. energy: 1.696 local terms energy: -141.896674 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -491.105715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.105715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.127454 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -139.201 Base-Backbone interact. energy: 1.812 local terms energy: -123.523661 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -512.829657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.829657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930380 (E_RNA) where: Base-Base interactions energy: -378.331 where: short stacking energy: -138.640 Base-Backbone interact. energy: 1.093 local terms energy: -136.691963 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -521.852391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.852391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.266882 (E_RNA) where: Base-Base interactions energy: -389.566 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.246 local terms energy: -132.455470 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -39.182 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -468.222267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.222267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400919 (E_RNA) where: Base-Base interactions energy: -345.310 where: short stacking energy: -129.602 Base-Backbone interact. energy: 2.116 local terms energy: -129.206559 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 4.179 (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: 107 Temperature: 0.900000 Total energy: -603.624835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033550 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.042 local terms energy: -162.715213 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -605.372224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.372224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.545071 (E_RNA) where: Base-Base interactions energy: -446.905 where: short stacking energy: -176.613 Base-Backbone interact. energy: -0.009 local terms energy: -158.630971 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -594.552974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.552974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.599201 (E_RNA) where: Base-Base interactions energy: -441.940 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.289 local terms energy: -152.369558 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -593.919615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476246 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.042 local terms energy: -161.022119 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -50.435 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -584.520771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880164 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -161.161071 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -553.596994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.596994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.361120 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.159 local terms energy: -134.638795 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -39.596 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: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -513.506397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.709446 (E_RNA) where: Base-Base interactions energy: -387.181 where: short stacking energy: -149.352 Base-Backbone interact. energy: 0.020 local terms energy: -128.548403 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 2.203 (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: 107 Temperature: 1.250000 Total energy: -527.693706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.693706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.626974 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -146.716 Base-Backbone interact. energy: 0.195 local terms energy: -147.652291 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -503.549444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.549444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.617429 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -136.520 Base-Backbone interact. energy: 3.043 local terms energy: -130.853107 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -37.081 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: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -447.528820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.528820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.079401 (E_RNA) where: Base-Base interactions energy: -338.913 where: short stacking energy: -129.238 Base-Backbone interact. energy: 1.927 local terms energy: -114.092841 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -616.155125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.155125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.185819 (E_RNA) where: Base-Base interactions energy: -444.646 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.004 local terms energy: -171.535962 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.529 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: 108 Temperature: 0.950000 Total energy: -598.596354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.596354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903355 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.044 local terms energy: -159.398787 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.180 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: 108 Temperature: 1.000000 Total energy: -597.793287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.793287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978772 (E_RNA) where: Base-Base interactions energy: -440.696 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.001 local terms energy: -157.281839 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -588.650913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937393 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.001 local terms energy: -162.803471 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -589.892384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.892384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275925 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.012 local terms energy: -162.123036 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -551.870322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.870322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354236 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.327 local terms energy: -139.879061 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -520.275345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.830385 (E_RNA) where: Base-Base interactions energy: -384.596 where: short stacking energy: -139.868 Base-Backbone interact. energy: -1.386 local terms energy: -134.848106 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -482.960935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.960935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.869871 (E_RNA) where: Base-Base interactions energy: -359.356 where: short stacking energy: -137.859 Base-Backbone interact. energy: 0.844 local terms energy: -130.357908 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -485.982422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.757529 (E_RNA) where: Base-Base interactions energy: -364.426 where: short stacking energy: -136.615 Base-Backbone interact. energy: 0.409 local terms energy: -123.740568 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -444.795614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.795614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.835804 (E_RNA) where: Base-Base interactions energy: -327.409 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.021 local terms energy: -119.406456 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -610.162227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.162227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557238 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.004 local terms energy: -163.957341 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -609.814762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.026876 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.001 local terms energy: -169.931132 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -601.204867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341614 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.000 local terms energy: -160.120251 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -587.568677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.568677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.773314 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -161.620 Base-Backbone interact. energy: 0.900 local terms energy: -157.995624 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.254 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -582.629424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163660 (E_RNA) where: Base-Base interactions energy: -425.755 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.002 local terms energy: -157.406689 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -550.860881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.860881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.106504 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.762 local terms energy: -138.773310 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -535.138500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.138500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.330593 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.955 local terms energy: -142.703563 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -521.442245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.442245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.827963 (E_RNA) where: Base-Base interactions energy: -383.117 where: short stacking energy: -142.613 Base-Backbone interact. energy: 0.201 local terms energy: -138.912217 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -39.143 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -472.824508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.824508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.227440 (E_RNA) where: Base-Base interactions energy: -337.562 where: short stacking energy: -130.775 Base-Backbone interact. energy: 1.429 local terms energy: -139.094847 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -456.238233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.238233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.831461 (E_RNA) where: Base-Base interactions energy: -331.484 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.342 local terms energy: -127.005143 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -601.600235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.775157 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.575 local terms energy: -157.368411 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -602.063684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223456 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.002 local terms energy: -159.443649 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -52.369 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: 110 Temperature: 1.000000 Total energy: -596.482247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648859 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.001 local terms energy: -157.009758 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -580.901775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.901775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.167675 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.005 local terms energy: -161.901584 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.034 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -582.320180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.320180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893753 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.582 local terms energy: -156.663115 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -49.557 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: 110 Temperature: 1.150000 Total energy: -540.039406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.465700 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.406 local terms energy: -133.373509 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -526.271283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.271283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.639199 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -142.566 Base-Backbone interact. energy: 1.143 local terms energy: -136.393318 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -41.795 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -524.534829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.101438 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.823 local terms energy: -139.454445 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -471.676258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.676258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.691128 (E_RNA) where: Base-Base interactions energy: -362.293 where: short stacking energy: -131.690 Base-Backbone interact. energy: 5.236 local terms energy: -116.634340 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -466.436844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.436844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.127093 (E_RNA) where: Base-Base interactions energy: -346.207 where: short stacking energy: -134.014 Base-Backbone interact. energy: 4.069 local terms energy: -128.989882 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -617.748086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.748086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.888979 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.000 local terms energy: -171.550091 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.269493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.269493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.378700 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.001 local terms energy: -161.794592 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -50.539 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: 111 Temperature: 1.000000 Total energy: -593.143889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.341445 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.005 local terms energy: -163.137447 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.939 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -585.225365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514207 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.005 local terms energy: -151.361028 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -585.895437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.068633 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.005 local terms energy: -157.261283 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.514 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: 111 Temperature: 1.150000 Total energy: -534.492132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.492132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.684257 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -147.431 Base-Backbone interact. energy: 1.222 local terms energy: -146.993744 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -540.442532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.442532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.007621 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -153.567 Base-Backbone interact. energy: 0.779 local terms energy: -130.999326 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -43.493 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -516.133332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.133332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.555364 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -138.657 Base-Backbone interact. energy: -1.694 local terms energy: -134.608254 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -41.485 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -495.721646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.721646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.800898 (E_RNA) where: Base-Base interactions energy: -362.184 where: short stacking energy: -131.881 Base-Backbone interact. energy: 0.459 local terms energy: -135.075286 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -471.277432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.277432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.797620 (E_RNA) where: Base-Base interactions energy: -354.852 where: short stacking energy: -134.438 Base-Backbone interact. energy: 3.756 local terms energy: -122.701324 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -611.162050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.162050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.398714 (E_RNA) where: Base-Base interactions energy: -445.676 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.003 local terms energy: -165.720236 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -607.006928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.006928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.214103 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.001 local terms energy: -166.118969 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -52.808 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -581.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096585 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.216 local terms energy: -157.269699 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -594.206258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799847 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.003 local terms energy: -159.371883 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -589.506481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.650377 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.003 local terms energy: -156.547458 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -536.424014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.424014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.898387 (E_RNA) where: Base-Base interactions energy: -401.983 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.420 local terms energy: -134.495329 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -556.933349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.933349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578177 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.029 local terms energy: -153.882704 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -522.665649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.665649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430162 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.439 local terms energy: -137.955101 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -487.998628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.998628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.228921 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -134.008 Base-Backbone interact. energy: 0.377 local terms energy: -115.067843 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -453.928274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.928274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.323446 (E_RNA) where: Base-Base interactions energy: -331.980 where: short stacking energy: -121.927 Base-Backbone interact. energy: 0.147 local terms energy: -125.490491 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -605.791435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.965963 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.281 local terms energy: -167.470343 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.215 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: 113 Temperature: 0.950000 Total energy: -589.865080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072419 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -163.774506 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -593.425883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639693 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.002 local terms energy: -159.693837 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.836 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: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -579.243026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967960 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.289 local terms energy: -161.234014 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -580.709462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.944045 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.004 local terms energy: -146.625431 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.645 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -548.093940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318679 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -152.540 Base-Backbone interact. energy: 0.053 local terms energy: -135.969677 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -521.581108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.581108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213306 (E_RNA) where: Base-Base interactions energy: -385.380 where: short stacking energy: -141.367 Base-Backbone interact. energy: -1.868 local terms energy: -135.965904 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -499.457663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.457663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.968373 (E_RNA) where: Base-Base interactions energy: -373.583 where: short stacking energy: -145.401 Base-Backbone interact. energy: 3.407 local terms energy: -134.792860 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -493.520060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.520060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.054813 (E_RNA) where: Base-Base interactions energy: -365.815 where: short stacking energy: -140.413 Base-Backbone interact. energy: 0.189 local terms energy: -129.428651 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -468.541851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.541851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.258191 (E_RNA) where: Base-Base interactions energy: -348.964 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.720 local terms energy: -124.573954 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -35.785 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -605.111905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.111905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.231783 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.012 local terms energy: -168.730897 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -51.527 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -600.104662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354123 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.001 local terms energy: -158.583682 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -597.176155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.176155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380886 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.290 local terms energy: -158.774569 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -590.553572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804027 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.157 local terms energy: -157.755113 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -554.647843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.491973 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.273 local terms energy: -145.176554 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -575.991917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081294 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.001 local terms energy: -149.272337 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -49.141 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -531.618365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.618365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.985453 (E_RNA) where: Base-Base interactions energy: -402.971 where: short stacking energy: -146.537 Base-Backbone interact. energy: 1.457 local terms energy: -130.470908 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -39.500 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -508.354441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.918416 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -141.805 Base-Backbone interact. energy: -1.588 local terms energy: -123.782584 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -41.037 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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -483.677006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.677006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.216288 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -131.506 Base-Backbone interact. energy: 2.817 local terms energy: -125.742061 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -474.106348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.106348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.683809 (E_RNA) where: Base-Base interactions energy: -345.629 where: short stacking energy: -134.905 Base-Backbone interact. energy: -0.075 local terms energy: -136.980173 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -604.939953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.939953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281046 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.004 local terms energy: -167.953168 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -604.169935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.169935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.657741 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.002 local terms energy: -168.112333 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.179 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -597.581652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.581652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.881515 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.015 local terms energy: -156.861722 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -573.438219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.769542 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.212 local terms energy: -148.776048 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -44.269 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -582.678073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.974104 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.001 local terms energy: -152.028436 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -569.061710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.061710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513049 (E_RNA) where: Base-Base interactions energy: -417.065 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.001 local terms energy: -152.447826 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -518.315202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.315202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.797310 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -142.852 Base-Backbone interact. energy: 4.773 local terms energy: -131.733662 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -477.850550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.708337 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -130.875 Base-Backbone interact. energy: 2.076 local terms energy: -131.983043 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -502.754450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.754450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.594934 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -138.777 Base-Backbone interact. energy: 0.442 local terms energy: -123.059263 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -37.139 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -548.985004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.985004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563890 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.241 local terms energy: -137.700985 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.824496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.824496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953838 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.001 local terms energy: -165.387164 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -596.730761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.016670 (E_RNA) where: Base-Base interactions energy: -445.782 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.002 local terms energy: -151.233550 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -591.343774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540171 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.002 local terms energy: -168.344600 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -574.799594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.114397 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.220 local terms energy: -154.530051 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -574.560627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.560627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852412 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.006 local terms energy: -144.402265 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -582.102427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233379 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.001 local terms energy: -156.983487 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -518.736879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.736879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070473 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -147.386 Base-Backbone interact. energy: 0.029 local terms energy: -119.789496 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -480.709776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.709776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.531699 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -136.148 Base-Backbone interact. energy: 4.421 local terms energy: -120.525439 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -556.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233073 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.002 local terms energy: -142.369835 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -46.917 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: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -492.541266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.043727 (E_RNA) where: Base-Base interactions energy: -375.064 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.880 local terms energy: -119.099338 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -613.779514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.779514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.969052 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.002 local terms energy: -170.975349 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.190 (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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -595.775403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.775403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.998243 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.279 local terms energy: -157.119828 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -595.704358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780605 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.002 local terms energy: -159.266148 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -594.249521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993455 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -175.668 Base-Backbone interact. energy: -0.003 local terms energy: -158.821036 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.511 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -571.730902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097535 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.331 local terms energy: -145.303796 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -580.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086827 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.003 local terms energy: -147.760822 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -50.937 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -510.806808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.806808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.376235 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -141.111 Base-Backbone interact. energy: -0.286 local terms energy: -131.134117 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -569.579147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.980407 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.001 local terms energy: -154.653145 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -49.505 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: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -469.500765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.500765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.318331 (E_RNA) where: Base-Base interactions energy: -334.841 where: short stacking energy: -121.664 Base-Backbone interact. energy: 1.755 local terms energy: -139.231592 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -474.916806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.916806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.713059 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.207 local terms energy: -122.185696 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -605.308945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.308945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.475592 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.000 local terms energy: -166.474604 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -603.519323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.519323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.934610 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -179.015 Base-Backbone interact. energy: -0.691 local terms energy: -161.169425 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.931615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.015145 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.002 local terms energy: -162.125724 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.510 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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -590.649280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.995313 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.014 local terms energy: -161.237154 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -579.950192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083872 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.002 local terms energy: -159.779534 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.281 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -551.941245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.941245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.703242 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.174 local terms energy: -141.280934 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -570.576159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.576159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.992071 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.216 local terms energy: -153.189831 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -47.439 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: 118 Temperature: 1.250000 Total energy: -513.232492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.232492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.576436 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -137.737 Base-Backbone interact. energy: 0.098 local terms energy: -137.076473 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -39.588 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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -502.543950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.543950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.762813 (E_RNA) where: Base-Base interactions energy: -369.878 where: short stacking energy: -131.045 Base-Backbone interact. energy: 1.823 local terms energy: -135.707993 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -40.068 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -439.078100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.078100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.921471 (E_RNA) where: Base-Base interactions energy: -332.351 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.323 local terms energy: -110.247803 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -610.762374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876500 (E_RNA) where: Base-Base interactions energy: -449.144 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.001 local terms energy: -162.110320 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -609.748255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.748255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.995288 (E_RNA) where: Base-Base interactions energy: -443.806 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.013 local terms energy: -166.175562 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.369 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -597.315611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.776785 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.202825 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.558 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -601.716858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.716858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828136 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.003 local terms energy: -159.985434 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -579.024915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.024915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301946 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.469 local terms energy: -155.348182 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -552.087899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.087899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596345 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.047 local terms energy: -141.264430 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -569.094935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503923 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.000 local terms energy: -147.625692 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -46.602 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -517.975417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.975417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.458789 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -141.671 Base-Backbone interact. energy: 0.414 local terms energy: -131.985841 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -40.777 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -493.385251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.773410 (E_RNA) where: Base-Base interactions energy: -366.961 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.215 local terms energy: -127.597924 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 1.388 (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: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -493.378139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.796240 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -136.769 Base-Backbone interact. energy: 1.554 local terms energy: -119.595979 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -602.371556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.371556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504711 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.001 local terms energy: -164.703085 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.774434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903838 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.000 local terms energy: -163.465837 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -598.648635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810482 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.020 local terms energy: -166.776381 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -586.667970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922489 (E_RNA) where: Base-Base interactions energy: -431.153 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.004 local terms energy: -155.764820 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.321 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -558.525516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.525516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573812 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.140 local terms energy: -143.436082 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -584.389194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.575076 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.009 local terms energy: -154.373585 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -575.965006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.220386 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.009 local terms energy: -152.977296 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.900 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -508.991960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.991960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917658 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -148.358 Base-Backbone interact. energy: 1.234 local terms energy: -112.779559 where: bonds (distance) C4'-P energy: -7.113 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -40.216 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -505.309818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.309818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.607165 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.466 local terms energy: -123.944013 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -36.779 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: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -489.556532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.556532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.823296 (E_RNA) where: Base-Base interactions energy: -370.277 where: short stacking energy: -137.642 Base-Backbone interact. energy: -0.223 local terms energy: -120.322991 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -604.863442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.863442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.917075 (E_RNA) where: Base-Base interactions energy: -450.635 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.001 local terms energy: -154.281064 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.541 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -607.007826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.007826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181116 (E_RNA) where: Base-Base interactions energy: -440.555 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.000 local terms energy: -166.625672 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -594.026579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282234 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.001 local terms energy: -157.465415 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -558.740968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.879640 (E_RNA) where: Base-Base interactions energy: -413.861 where: short stacking energy: -157.288 Base-Backbone interact. energy: 0.744 local terms energy: -145.762570 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -587.458497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.458497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961629 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.001 local terms energy: -153.354113 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -588.459795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.459795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635859 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.003 local terms energy: -160.919882 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -573.242598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.242598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563098 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.001 local terms energy: -149.443254 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.811 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: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -524.015416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.015416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.689703 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.323 local terms energy: -128.693859 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -501.691675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.691675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134562 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -143.412 Base-Backbone interact. energy: 0.474 local terms energy: -119.785627 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -458.029807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.029807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.211973 (E_RNA) where: Base-Base interactions energy: -349.282 where: short stacking energy: -121.574 Base-Backbone interact. energy: 1.703 local terms energy: -114.632879 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.013224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.226018 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.001 local terms energy: -164.222630 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -609.836586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.028920 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.004 local terms energy: -166.298248 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -49.438 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: 122 Temperature: 1.000000 Total energy: -594.756798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944110 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.280 local terms energy: -156.565381 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -569.122619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.807277 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.095 local terms energy: -148.728058 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -587.882335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.882335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.034677 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.123 local terms energy: -154.292123 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -579.710155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144314 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.003 local terms energy: -149.084453 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -572.392627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636452 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.001 local terms energy: -144.833855 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -514.954999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.954999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.647024 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -141.405 Base-Backbone interact. energy: 1.781 local terms energy: -133.320913 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -38.932 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: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -508.408990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.408990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.488515 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -144.477 Base-Backbone interact. energy: 0.969 local terms energy: -127.684502 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -447.390746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.390746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.953160 (E_RNA) where: Base-Base interactions energy: -334.868 where: short stacking energy: -116.770 Base-Backbone interact. energy: 0.135 local terms energy: -117.220019 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -606.670301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.877448 (E_RNA) where: Base-Base interactions energy: -446.265 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.157 local terms energy: -160.455633 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.940 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -605.057102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587327 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.001 local terms energy: -162.822784 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -594.931043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447664 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.122 local terms energy: -157.285969 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.517 (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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -591.689002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877791 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.011 local terms energy: -156.447951 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -564.359070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483322 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.098 local terms energy: -144.786669 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -578.206487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382800 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -161.706 Base-Backbone interact. energy: 0.069 local terms energy: -154.084628 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -571.656559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017711 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.001 local terms energy: -150.589030 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -527.426732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.426732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.756088 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.940 local terms energy: -127.018311 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -40.316 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: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -499.916099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.916099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.063789 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -134.794 Base-Backbone interact. energy: -0.801 local terms energy: -136.014915 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -476.503056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.503056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.547178 (E_RNA) where: Base-Base interactions energy: -364.739 where: short stacking energy: -137.522 Base-Backbone interact. energy: 0.177 local terms energy: -113.984681 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 2.044 (S_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: 124 Temperature: 0.900000 Total energy: -611.902801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.902801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.006555 (E_RNA) where: Base-Base interactions energy: -447.526 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.000 local terms energy: -164.480479 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -48.042 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: 124 Temperature: 0.950000 Total energy: -601.332020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.332020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592000 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.000 local terms energy: -157.804241 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -597.995062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.995062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027953 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.007 local terms energy: -160.074750 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.186 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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -587.545964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.553649 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.002 local terms energy: -155.068264 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -46.736 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -579.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634948 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.001 local terms energy: -153.441261 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -51.239 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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -547.757295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.757295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578907 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -157.174 Base-Backbone interact. energy: 1.520 local terms energy: -145.818722 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -44.453 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -570.915504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201339 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.003 local terms energy: -150.949332 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -515.905225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.905225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.566449 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -141.304 Base-Backbone interact. energy: 1.540 local terms energy: -133.582984 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -40.162 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -499.151074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.151074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.838787 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -138.364 Base-Backbone interact. energy: 4.095 local terms energy: -121.740615 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -499.181936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.181936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.522620 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -145.505 Base-Backbone interact. energy: 5.719 local terms energy: -112.023226 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -40.436 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: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -612.882228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.882228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.035753 (E_RNA) where: Base-Base interactions energy: -451.706 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.001 local terms energy: -161.329434 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -605.793954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.793954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849503 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.000 local terms energy: -165.446969 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.026 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -592.229519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482747 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -171.280 Base-Backbone interact. energy: 0.662 local terms energy: -155.381971 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -584.113366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.113366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.340806 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.592 local terms energy: -160.255564 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -51.460 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -582.215748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.215748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.441241 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.001 local terms energy: -145.922902 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -48.799 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -572.109336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529989 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.052 local terms energy: -151.125872 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -538.377111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.377111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.821402 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.237 local terms energy: -136.462638 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -516.206172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.206172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158550 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -146.908 Base-Backbone interact. energy: -1.188 local terms energy: -129.820666 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -499.206064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.206064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.394457 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.131 local terms energy: -129.868730 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -37.209 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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -502.407026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.407026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802080 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.766 local terms energy: -118.755704 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -38.985 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: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.188369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.242185 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.001 local terms energy: -166.924240 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -51.373 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -612.969256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.969256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.319058 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -175.682 Base-Backbone interact. energy: -0.003 local terms energy: -171.533389 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -600.897814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056225 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.000 local terms energy: -159.751610 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -50.185 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -584.229936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.484840 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.001 local terms energy: -151.269961 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -586.344253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.344253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.679124 (E_RNA) where: Base-Base interactions energy: -430.686 where: short stacking energy: -169.091 Base-Backbone interact. energy: 0.263 local terms energy: -156.256826 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -577.555973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654066 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.002 local terms energy: -142.653050 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -536.400926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.400926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045671 (E_RNA) where: Base-Base interactions energy: -398.742 where: short stacking energy: -148.815 Base-Backbone interact. energy: 1.660 local terms energy: -139.963004 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -534.375850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.375850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.472769 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.256 local terms energy: -129.552569 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -43.238 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: 126 Temperature: 1.300000 Total energy: -506.291940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.291940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453748 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -142.173 Base-Backbone interact. energy: -1.060 local terms energy: -130.906510 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 3.162 (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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -490.862755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.862755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341354 (E_RNA) where: Base-Base interactions energy: -372.275 where: short stacking energy: -135.843 Base-Backbone interact. energy: 2.102 local terms energy: -121.168521 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.367549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.367549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559529 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.005 local terms energy: -164.316853 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.245 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -609.477835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.505083 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -170.897 Base-Backbone interact. energy: 0.725 local terms energy: -165.305839 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.405 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -591.743188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112300 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.943 local terms energy: -164.595875 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.764 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -589.854537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009690 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.245 local terms energy: -161.176113 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.155 (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: 127 Temperature: 1.100000 Total energy: -580.415660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503937 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.240 local terms energy: -160.192094 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -47.391 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -583.928629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140689 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.001 local terms energy: -156.724188 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -518.711820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.711820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.171023 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.574 local terms energy: -136.903086 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -540.609769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993948 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -153.719 Base-Backbone interact. energy: 0.633 local terms energy: -134.907029 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -44.149 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -491.745787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.745787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.817948 (E_RNA) where: Base-Base interactions energy: -359.867 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.647 local terms energy: -136.304156 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -473.453358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.453358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.066602 (E_RNA) where: Base-Base interactions energy: -354.308 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.064 local terms energy: -120.694395 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -614.634850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.634850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.833253 (E_RNA) where: Base-Base interactions energy: -455.529 where: short stacking energy: -177.969 Base-Backbone interact. energy: -0.001 local terms energy: -159.303232 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -52.940 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: 128 Temperature: 0.950000 Total energy: -609.338961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.666869 (E_RNA) where: Base-Base interactions energy: -445.801 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.001 local terms energy: -163.864787 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -596.028231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.416177 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.013 local terms energy: -163.850916 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -591.781500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103044 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -167.589 Base-Backbone interact. energy: 0.282 local terms energy: -157.006126 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.011 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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -582.722163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.722163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.088022 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.000 local terms energy: -159.493470 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -574.315479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.476364 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.002 local terms energy: -148.864332 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -544.151790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.151790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546652 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.124 local terms energy: -138.863097 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -527.625436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.295773 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -153.958 Base-Backbone interact. energy: 0.516 local terms energy: -126.326823 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -490.883751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.883751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.613793 (E_RNA) where: Base-Base interactions energy: -363.397 where: short stacking energy: -141.505 Base-Backbone interact. energy: -0.102 local terms energy: -130.114812 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -502.330789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.330789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.612295 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -139.650 Base-Backbone interact. energy: -1.444 local terms energy: -135.126512 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -38.704 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: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.128525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.128525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.233526 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.002 local terms energy: -165.160300 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -606.145562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.429374 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.127 local terms energy: -168.831201 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -601.977599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.977599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.139341 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.001 local terms energy: -172.328060 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -594.536724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711705 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.123 local terms energy: -160.985500 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -585.442263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.538755 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.012 local terms energy: -167.391199 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -528.095559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.095559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.971665 (E_RNA) where: Base-Base interactions energy: -384.048 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.172 local terms energy: -144.751752 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -560.612131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840718 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.002 local terms energy: -147.691396 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -49.482 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -505.724168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.724168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.916739 (E_RNA) where: Base-Base interactions energy: -374.747 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.992 local terms energy: -132.178065 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -490.393314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.393314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.838953 (E_RNA) where: Base-Base interactions energy: -369.568 where: short stacking energy: -146.929 Base-Backbone interact. energy: 3.856 local terms energy: -128.126474 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -501.629484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.629484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.603751 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -132.867 Base-Backbone interact. energy: 4.971 local terms energy: -138.177317 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -618.900892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.900892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.185926 (E_RNA) where: Base-Base interactions energy: -449.297 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.001 local terms energy: -169.888424 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -604.245039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524107 (E_RNA) where: Base-Base interactions energy: -439.911 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.282 local terms energy: -164.331106 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.402353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750285 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -169.588 Base-Backbone interact. energy: 0.836 local terms energy: -164.484007 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -599.700458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.700458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.935127 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.272233 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.242 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -587.386803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854279 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.001 local terms energy: -148.941717 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -522.552103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.552103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.193052 (E_RNA) where: Base-Base interactions energy: -382.855 where: short stacking energy: -144.286 Base-Backbone interact. energy: -0.020 local terms energy: -140.318829 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -42.712 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -570.086811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184528 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.003 local terms energy: -142.833220 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -524.536667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.536667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.445628 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -145.526 Base-Backbone interact. energy: 0.322 local terms energy: -136.103960 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -509.792189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.792189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.316534 (E_RNA) where: Base-Base interactions energy: -385.663 where: short stacking energy: -142.660 Base-Backbone interact. energy: 0.770 local terms energy: -125.423184 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -40.761 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -511.949971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.949971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.405643 (E_RNA) where: Base-Base interactions energy: -381.671 where: short stacking energy: -144.730 Base-Backbone interact. energy: 3.007 local terms energy: -134.741808 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -610.341565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.341565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.477921 (E_RNA) where: Base-Base interactions energy: -446.928 where: short stacking energy: -175.999 Base-Backbone interact. energy: -0.001 local terms energy: -163.548250 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.248 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: 131 Temperature: 0.950000 Total energy: -601.379349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730552 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.013 local terms energy: -162.008621 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -600.502217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798662 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.000 local terms energy: -157.401069 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -594.704241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.195725 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.004 local terms energy: -166.797975 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -52.546 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: 131 Temperature: 1.100000 Total energy: -582.594832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805471 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.001 local terms energy: -156.692812 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -573.807364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.211086 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.004 local terms energy: -157.304766 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -534.621780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122808 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -147.375 Base-Backbone interact. energy: 0.102 local terms energy: -148.453020 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -40.599 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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -505.690485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.690485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.778092 (E_RNA) where: Base-Base interactions energy: -360.507 where: short stacking energy: -133.207 Base-Backbone interact. energy: -1.901 local terms energy: -144.370220 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -497.302207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.302207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.968287 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -144.201 Base-Backbone interact. energy: 1.474 local terms energy: -116.182998 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -492.543560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.543560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204286 (E_RNA) where: Base-Base interactions energy: -375.084 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.464 local terms energy: -119.656041 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.252286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.252286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488719 (E_RNA) where: Base-Base interactions energy: -446.298 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.001 local terms energy: -165.185142 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -597.417956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783730 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.010 local terms energy: -164.271717 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -607.981809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288835 (E_RNA) where: Base-Base interactions energy: -443.853 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.002 local terms energy: -164.433733 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -52.119 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -596.664179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.664179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.973780 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.216 local terms energy: -164.848554 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -592.344317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737945 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.004 local terms energy: -162.561047 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -50.532 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -588.594492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.594492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777581 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.002 local terms energy: -151.531965 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -533.219329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.219329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.381835 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -143.148 Base-Backbone interact. energy: -2.227 local terms energy: -144.706460 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -511.820019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.820019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.419951 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -144.790 Base-Backbone interact. energy: 0.647 local terms energy: -127.415710 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -506.178982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.596028 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.551 local terms energy: -130.579261 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -39.648 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -494.975824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.975824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.013468 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.872 local terms energy: -121.019966 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -612.916481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.916481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.450901 (E_RNA) where: Base-Base interactions energy: -446.719 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.239 local terms energy: -167.189913 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -611.620074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.620074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.990829 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.001 local terms energy: -168.223186 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -52.641 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: 133 Temperature: 1.000000 Total energy: -604.113184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.113184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348949 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.000 local terms energy: -164.558574 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.724 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -597.592611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.592611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862139 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.001 local terms energy: -161.539673 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -590.923130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296645 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.001 local terms energy: -160.154207 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -52.443 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: 133 Temperature: 1.150000 Total energy: -542.241223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.241223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651351 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -148.634 Base-Backbone interact. energy: 0.240 local terms energy: -140.850366 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -41.331 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -571.884328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981371 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.003 local terms energy: -147.907748 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.836 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: 133 Temperature: 1.250000 Total energy: -519.565842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.565842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.508005 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -149.817 Base-Backbone interact. energy: 1.705 local terms energy: -126.819706 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -502.763389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.763389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739266 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.299 local terms energy: -128.243463 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -485.801410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.833504 (E_RNA) where: Base-Base interactions energy: -370.887 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.341 local terms energy: -118.605545 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -615.240695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.240695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.364955 (E_RNA) where: Base-Base interactions energy: -453.497 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.163 local terms energy: -161.704839 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.330 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -602.548635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692421 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.006 local terms energy: -163.074391 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.824 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: 134 Temperature: 1.000000 Total energy: -603.145954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367825 (E_RNA) where: Base-Base interactions energy: -448.881 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.157 local terms energy: -154.329652 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -599.602870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697126 (E_RNA) where: Base-Base interactions energy: -443.105 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.003 local terms energy: -156.588895 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -582.710636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.710636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.865533 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.002 local terms energy: -154.911876 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.947 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -529.002035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.002035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367615 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -150.017 Base-Backbone interact. energy: 5.853 local terms energy: -134.159079 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -571.038113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331975 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.284 local terms energy: -147.210795 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -546.337971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.337971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.745176 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.001 local terms energy: -141.409081 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -515.400472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.768728 (E_RNA) where: Base-Base interactions energy: -386.594 where: short stacking energy: -141.724 Base-Backbone interact. energy: 0.936 local terms energy: -130.111198 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -40.644 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: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -505.879149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.879149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.646385 (E_RNA) where: Base-Base interactions energy: -383.786 where: short stacking energy: -145.966 Base-Backbone interact. energy: 0.023 local terms energy: -123.143478 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -605.818787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.818787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.066254 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -174.984 Base-Backbone interact. energy: -0.003 local terms energy: -164.716358 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -602.256919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.256919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.351458 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.010 local terms energy: -160.493999 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -606.093141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175708 (E_RNA) where: Base-Base interactions energy: -448.128 where: short stacking energy: -176.832 Base-Backbone interact. energy: -0.000 local terms energy: -158.047649 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -599.075704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.298787 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.239 local terms energy: -155.926584 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -49.048 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: 135 Temperature: 1.100000 Total energy: -589.175620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.598668 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -167.142 Base-Backbone interact. energy: -1.042 local terms energy: -160.162729 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -572.863679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010893 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.003 local terms energy: -149.848809 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -544.723804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.723804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.924938 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.083 local terms energy: -144.294277 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -40.561 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: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -558.980852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.696574 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.006 local terms energy: -143.418880 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -492.612511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.612511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.298478 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -133.211 Base-Backbone interact. energy: 1.361 local terms energy: -123.475932 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -481.337001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.337001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.163071 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -124.231 Base-Backbone interact. energy: -0.638 local terms energy: -122.492329 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -608.384119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.384119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.531413 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.174 local terms energy: -165.721024 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -602.469760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692349 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.003 local terms energy: -164.083318 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.703 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -600.848667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.471522 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.213 local terms energy: -164.873026 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -600.333187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576370 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.170 local terms energy: -167.199595 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -580.009644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.009644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.232465 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.001 local terms energy: -146.471794 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -579.210768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438289 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.003 local terms energy: -149.029274 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.937 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -571.437698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038990 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.002 local terms energy: -144.492375 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -512.166396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.755847 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -143.416 Base-Backbone interact. energy: 3.292 local terms energy: -128.391586 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -492.270021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.270021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.974655 (E_RNA) where: Base-Base interactions energy: -369.754 where: short stacking energy: -132.051 Base-Backbone interact. energy: 0.021 local terms energy: -128.106867 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -505.027643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.027643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.656684 (E_RNA) where: Base-Base interactions energy: -364.836 where: short stacking energy: -136.050 Base-Backbone interact. energy: 2.279 local terms energy: -144.099385 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 1.629 (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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -610.097957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.097957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187177 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.004 local terms energy: -166.270133 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -606.811973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.073888 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -177.756 Base-Backbone interact. energy: -0.001 local terms energy: -163.525728 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -600.055493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470390 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -167.611270 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.909275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.002505 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.006 local terms energy: -156.145832 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -587.257289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350605 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.005 local terms energy: -165.685668 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -587.332291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.467425 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.007 local terms energy: -155.524640 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -51.735 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: 137 Temperature: 1.200000 Total energy: -570.037616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.037616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241004 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.000 local terms energy: -151.227029 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.774 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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -528.605279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.605279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.856623 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.276 local terms energy: -140.419359 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -504.022150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.022150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.793027 (E_RNA) where: Base-Base interactions energy: -386.169 where: short stacking energy: -144.372 Base-Backbone interact. energy: -2.250 local terms energy: -118.373533 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -518.983643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.983643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.508031 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -144.659 Base-Backbone interact. energy: -0.658 local terms energy: -120.805399 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.186 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: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -609.968923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.968923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.500849 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.000 local terms energy: -172.061535 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.796 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: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -595.763844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909862 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.003 local terms energy: -153.726944 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -51.936 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: 138 Temperature: 1.000000 Total energy: -598.447045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745446 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.037 local terms energy: -162.328806 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -595.414429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.414429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603321 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.054 local terms energy: -163.051698 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -584.763791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.228318 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.003 local terms energy: -159.994280 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.603 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: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -584.667198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.667198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102660 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.008 local terms energy: -159.593414 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -525.323291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626884 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -141.769 Base-Backbone interact. energy: 1.520 local terms energy: -137.935207 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -556.654735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.654735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031751 (E_RNA) where: Base-Base interactions energy: -411.539 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.000 local terms energy: -145.492595 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -47.717 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -501.436582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.436582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.031192 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.229 local terms energy: -125.388441 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -495.875646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.875646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.527738 (E_RNA) where: Base-Base interactions energy: -371.527 where: short stacking energy: -137.324 Base-Backbone interact. energy: 1.892 local terms energy: -126.893409 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -38.193 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: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -619.673766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.673766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.936521 (E_RNA) where: Base-Base interactions energy: -453.109 where: short stacking energy: -175.961 Base-Backbone interact. energy: -0.238 local terms energy: -166.589232 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -604.907731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.907731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195091 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.009 local terms energy: -158.920167 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -599.115445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187215 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.001 local terms energy: -154.715290 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.330 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -591.009385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295324 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.001 local terms energy: -153.139232 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -588.342368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044074 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.023 local terms energy: -159.183439 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -581.585573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224728 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -163.733 Base-Backbone interact. energy: 1.837 local terms energy: -158.143960 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -532.104516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.104516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.999093 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -151.892 Base-Backbone interact. energy: 7.815 local terms energy: -144.215036 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -567.690296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001712 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.298 local terms energy: -152.062298 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -519.173095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.173095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.372109 (E_RNA) where: Base-Base interactions energy: -383.135 where: short stacking energy: -148.174 Base-Backbone interact. energy: 0.519 local terms energy: -136.756047 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -491.439129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.439129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.385364 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.505 local terms energy: -127.023130 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -611.642463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.642463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.769888 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.023 local terms energy: -166.772041 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -604.280121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825972 (E_RNA) where: Base-Base interactions energy: -450.010 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.001 local terms energy: -154.815453 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -587.743338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.912993 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -157.122670 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -49.378 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -593.196909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.196909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.369761 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.000 local terms energy: -158.128201 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.021 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -580.604755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.604755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920895 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.697 local terms energy: -155.783039 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -578.936310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.250186 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.009 local terms energy: -153.529247 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -570.399095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588262 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.002 local terms energy: -148.034988 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -47.686 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -525.956023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.956023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.246094 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -141.520 Base-Backbone interact. energy: 0.149 local terms energy: -141.554761 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -512.449139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.449139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.364316 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -135.876 Base-Backbone interact. energy: 0.717 local terms energy: -137.199923 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -493.571090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.571090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.487494 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -140.463 Base-Backbone interact. energy: 1.311 local terms energy: -118.661532 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -607.391090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.391090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648424 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.004 local terms energy: -162.621330 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -51.073 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -607.639057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.639057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642348 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.008 local terms energy: -165.113152 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.003 (S_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: -600.687737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.819768 (E_RNA) where: Base-Base interactions energy: -441.660 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.002 local terms energy: -159.158412 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -596.143897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353031 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.116933 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -572.382737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.382737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571886 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.189 local terms energy: -140.714594 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -588.375457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.521809 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.001 local terms energy: -153.058035 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -49.212 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: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -566.119727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425156 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.240 local terms energy: -158.329200 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -519.032634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.032634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.474419 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -143.587 Base-Backbone interact. energy: 0.336 local terms energy: -126.771885 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -514.222646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.222646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770683 (E_RNA) where: Base-Base interactions energy: -381.929 where: short stacking energy: -148.801 Base-Backbone interact. energy: 1.615 local terms energy: -134.494334 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -500.578063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.578063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.898181 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.131 local terms energy: -120.654181 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -613.022251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.022251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.324124 (E_RNA) where: Base-Base interactions energy: -443.692 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.005 local terms energy: -169.816045 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -606.248652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.248652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416723 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.013 local terms energy: -170.612830 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.962 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -591.535973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024576 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.005 local terms energy: -165.105443 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -584.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.307647 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.007 local terms energy: -151.191810 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -51.401 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -578.545925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806287 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.002 local terms energy: -144.520457 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.481 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -574.748435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941286 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.122 local terms energy: -143.376015 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -508.525119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.525119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.423956 (E_RNA) where: Base-Base interactions energy: -375.886 where: short stacking energy: -141.441 Base-Backbone interact. energy: 2.583 local terms energy: -136.121426 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -36.524 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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -567.889824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289930 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.002 local terms energy: -153.314357 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -519.939335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.939335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.679820 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.276 local terms energy: -138.423697 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.112 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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -476.909984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.909984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.302209 (E_RNA) where: Base-Base interactions energy: -358.055 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.684 local terms energy: -120.563767 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.392 (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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -615.623068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.623068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.805596 (E_RNA) where: Base-Base interactions energy: -446.367 where: short stacking energy: -175.401 Base-Backbone interact. energy: -0.042 local terms energy: -169.400242 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.889631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.889631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235840 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.320 local terms energy: -161.696707 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -597.813136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.813136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026097 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.157 local terms energy: -159.486691 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -594.112594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432172 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.096 local terms energy: -164.790803 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -579.802304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368105 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.004 local terms energy: -153.521856 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -574.762415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.762415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362785 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.042 local terms energy: -151.458994 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -530.513539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.513539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.968798 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -149.372 Base-Backbone interact. energy: 0.643 local terms energy: -139.808381 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -532.438641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.438641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.755614 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -148.107 Base-Backbone interact. energy: 3.277 local terms energy: -138.172592 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -38.311 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -561.910698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.623967 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.001 local terms energy: -146.565612 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -492.586128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.586128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.858971 (E_RNA) where: Base-Base interactions energy: -367.865 where: short stacking energy: -144.755 Base-Backbone interact. energy: 0.283 local terms energy: -128.276836 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -610.441516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.441516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.547602 (E_RNA) where: Base-Base interactions energy: -448.155 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.003 local terms energy: -162.750695 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.106 (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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -596.478911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646314 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.001 local terms energy: -157.260676 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -600.948885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.948885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073805 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.001 local terms energy: -162.182044 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -51.561 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: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -600.981431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319265 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.001 local terms energy: -169.416143 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.927 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: 144 Temperature: 1.100000 Total energy: -581.915444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.915444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185966 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.009 local terms energy: -146.300914 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -567.523991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172079 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.374 local terms energy: -150.643822 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -530.032571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.032571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.266966 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -141.897 Base-Backbone interact. energy: 2.706 local terms energy: -141.494832 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -529.573758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.573758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.976704 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -142.902 Base-Backbone interact. energy: 2.525 local terms energy: -138.927091 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -558.616726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.616726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426284 (E_RNA) where: Base-Base interactions energy: -411.975 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.007 local terms energy: -147.443780 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -497.255425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.255425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.673774 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -139.839 Base-Backbone interact. energy: 1.552 local terms energy: -118.792136 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -604.745317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.745317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.884295 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.001 local terms energy: -162.443480 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.156837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.447024 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.001 local terms energy: -166.462781 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -51.919 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -589.437918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.581624 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.001 local terms energy: -163.014634 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -592.464115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.464115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.609079 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.004 local terms energy: -161.191018 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -594.290934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.290934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.438507 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.678416 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -522.670314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.670314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.567342 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -143.316 Base-Backbone interact. energy: 1.579 local terms energy: -139.191998 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 2.897 (S_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: 145 Temperature: 1.200000 Total energy: -565.171033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.171033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602397 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.043 local terms energy: -154.001401 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.735 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: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -566.058349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.588436 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.001 local terms energy: -145.613754 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.360 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -507.605057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.605057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.264413 (E_RNA) where: Base-Base interactions energy: -392.736 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.454 local terms energy: -115.074464 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -37.491 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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -501.812721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.298173 (E_RNA) where: Base-Base interactions energy: -362.726 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.082 local terms energy: -140.490269 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -610.641617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.850982 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.123 local terms energy: -162.727116 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -604.382660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.382660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.498476 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.044 local terms energy: -167.264477 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -594.974376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321844 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.001 local terms energy: -157.372598 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -589.167604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.167604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.526718 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.000 local terms energy: -154.905963 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -533.911872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.911872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.444125 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.344 local terms energy: -135.853041 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -583.461514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750096 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.001 local terms energy: -151.540768 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -47.189 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: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -570.822394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942277 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.042 local terms energy: -142.580013 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -47.840 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -567.817050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298536 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.006 local terms energy: -152.178560 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -492.193023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.193023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573853 (E_RNA) where: Base-Base interactions energy: -359.787 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.050 local terms energy: -135.815043 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -504.729871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.729871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.988972 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -143.048 Base-Backbone interact. energy: 0.100 local terms energy: -134.389881 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -606.367677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.367677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.618736 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.046 local terms energy: -171.110154 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -50.845 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: 147 Temperature: 0.950000 Total energy: -603.448701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803186 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.002 local terms energy: -158.291075 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.164 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: 147 Temperature: 1.000000 Total energy: -595.661206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734648 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.001 local terms energy: -157.449527 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -51.095 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.683551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.046833 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.158 local terms energy: -158.370414 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -543.412924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682697 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -145.991 Base-Backbone interact. energy: 1.442 local terms energy: -138.469423 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -580.150247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.150247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417001 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.008 local terms energy: -150.810169 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -50.826 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -569.650037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237413 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.001 local terms energy: -148.218999 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -50.931 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: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -564.958026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.958026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810470 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.043 local terms energy: -141.620012 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -497.361284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.088924 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.101 local terms energy: -119.823408 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -35.677 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -506.734066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.734066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.517456 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -147.313 Base-Backbone interact. energy: 5.503 local terms energy: -126.873581 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -611.068922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.068922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.433243 (E_RNA) where: Base-Base interactions energy: -443.320 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.241 local terms energy: -167.872187 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -607.443161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.443161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670749 (E_RNA) where: Base-Base interactions energy: -447.984 where: short stacking energy: -174.371 Base-Backbone interact. energy: -0.005 local terms energy: -159.681814 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -592.043406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.043406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560209 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.002 local terms energy: -156.823998 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.649 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: 148 Temperature: 1.050000 Total energy: -598.364464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600441 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.004 local terms energy: -161.748126 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -51.185 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -574.549809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.549809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095119 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.024 local terms energy: -144.837533 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.894 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -536.566320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579356 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -142.653 Base-Backbone interact. energy: 3.643 local terms energy: -147.438096 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -560.197324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804964 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.003 local terms energy: -147.905070 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.431 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: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -552.760424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.191807 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.007 local terms energy: -142.587603 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -485.750714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.750714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.988232 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -137.642 Base-Backbone interact. energy: -0.169 local terms energy: -110.103050 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -37.166 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -478.862236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.862236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.967712 (E_RNA) where: Base-Base interactions energy: -358.285 where: short stacking energy: -129.963 Base-Backbone interact. energy: 2.646 local terms energy: -124.328683 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -607.757892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.757892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002727 (E_RNA) where: Base-Base interactions energy: -449.043 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.003 local terms energy: -158.956744 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.793 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -597.489456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584532 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -168.190614 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -601.110426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.265890 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.001 local terms energy: -157.304826 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -601.405054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.843495 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.002 local terms energy: -163.507407 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.583 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -569.949205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130264 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.205 local terms energy: -144.243259 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.747 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -583.258851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.258851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.720486 (E_RNA) where: Base-Base interactions energy: -423.456 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.001 local terms energy: -160.263254 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -510.810780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.810780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.289192 (E_RNA) where: Base-Base interactions energy: -380.049 where: short stacking energy: -138.704 Base-Backbone interact. energy: 1.223 local terms energy: -133.462682 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -572.227303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.227303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.464554 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.001 local terms energy: -149.178326 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -501.291941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.291941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.881777 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.366 local terms energy: -119.547341 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -38.483 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: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -480.651330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.651330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.701789 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.247 local terms energy: -127.524899 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -612.331877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.331877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.480535 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.001 local terms energy: -166.373981 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.221 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: 150 Temperature: 0.950000 Total energy: -597.275127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.543896 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.290 local terms energy: -161.361389 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -602.297784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.614844 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.000 local terms energy: -163.397544 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.317 (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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -591.725415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928052 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.001 local terms energy: -160.499669 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -586.768195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.618388 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.002 local terms energy: -162.314037 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -570.680765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.680765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.920436 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.051 local terms energy: -149.023724 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -550.869943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.869943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669345 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.002 local terms energy: -136.202585 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -504.802914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.802914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.133481 (E_RNA) where: Base-Base interactions energy: -385.440 where: short stacking energy: -134.649 Base-Backbone interact. energy: 0.842 local terms energy: -120.535835 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -36.659 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -496.476685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.476685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.792951 (E_RNA) where: Base-Base interactions energy: -387.572 where: short stacking energy: -139.815 Base-Backbone interact. energy: 4.207 local terms energy: -113.428312 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -37.119 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -477.705341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.705341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646523 (E_RNA) where: Base-Base interactions energy: -355.262 where: short stacking energy: -127.509 Base-Backbone interact. energy: 0.504 local terms energy: -126.888641 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -618.132482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.132482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.322466 (E_RNA) where: Base-Base interactions energy: -451.014 where: short stacking energy: -177.658 Base-Backbone interact. energy: -0.003 local terms energy: -167.304843 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -608.943281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.943281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.133474 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.000 local terms energy: -176.524779 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -588.033148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.033148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.245876 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.001 local terms energy: -152.665187 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.313 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: 151 Temperature: 1.050000 Total energy: -601.175766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.175766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553743 (E_RNA) where: Base-Base interactions energy: -441.077 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.004 local terms energy: -160.472253 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -51.470 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -584.288672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539885 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.002 local terms energy: -151.565630 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -553.044129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.393667 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.002 local terms energy: -136.885990 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -571.537638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898784 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.091 local terms energy: -147.332610 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -510.583025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.583025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.081249 (E_RNA) where: Base-Base interactions energy: -383.364 where: short stacking energy: -137.788 Base-Backbone interact. energy: 1.819 local terms energy: -129.535754 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -37.317 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -502.795194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.795194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.122744 (E_RNA) where: Base-Base interactions energy: -378.719 where: short stacking energy: -143.069 Base-Backbone interact. energy: -1.028 local terms energy: -126.375721 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -471.680164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.680164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.679093 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -137.257 Base-Backbone interact. energy: 6.844 local terms energy: -104.620235 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -612.286529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.286529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.530624 (E_RNA) where: Base-Base interactions energy: -453.856 where: short stacking energy: -175.746 Base-Backbone interact. energy: -0.280 local terms energy: -158.393959 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -601.922660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.922660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070269 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.002 local terms energy: -160.567583 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -588.430205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.430205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924810 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -165.982 Base-Backbone interact. energy: 1.282 local terms energy: -159.846783 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -573.896347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227851 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.001 local terms energy: -151.654974 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -573.807257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088957 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.003 local terms energy: -150.942948 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -577.187378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322897 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.009 local terms energy: -147.954731 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.778 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -567.048606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.330531 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.158 local terms energy: -142.403140 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -533.382393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.382393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.992698 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -144.165 Base-Backbone interact. energy: 0.967 local terms energy: -145.069859 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -512.316650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.316650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.703878 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -138.394 Base-Backbone interact. energy: -1.450 local terms energy: -133.925486 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -40.624 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -462.799502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.799502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.550319 (E_RNA) where: Base-Base interactions energy: -345.447 where: short stacking energy: -130.571 Base-Backbone interact. energy: 1.043 local terms energy: -122.146328 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -616.632345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.632345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.696446 (E_RNA) where: Base-Base interactions energy: -447.043 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.006 local terms energy: -170.410861 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -602.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726018 (E_RNA) where: Base-Base interactions energy: -448.853 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.238 local terms energy: -158.831157 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -593.239401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916970 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.064 local terms energy: -162.765276 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -592.333524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.689841 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.000 local terms energy: -160.631783 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.677 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -586.951371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.264326 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -157.664624 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -574.052383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.052383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.575983 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.159 local terms energy: -145.431219 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -574.992693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.992693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371260 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.001 local terms energy: -152.955383 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -518.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.432316 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -142.511 Base-Backbone interact. energy: 0.370 local terms energy: -131.757383 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -517.038867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.038867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.133458 (E_RNA) where: Base-Base interactions energy: -380.685 where: short stacking energy: -140.783 Base-Backbone interact. energy: 0.386 local terms energy: -137.834491 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 1.095 (S_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: 153 Temperature: 1.350000 Total energy: -457.374606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.374606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.994121 (E_RNA) where: Base-Base interactions energy: -351.260 where: short stacking energy: -137.922 Base-Backbone interact. energy: -0.300 local terms energy: -108.434120 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -610.345422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.505932 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.001 local terms energy: -168.457326 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -603.824483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006789 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.001 local terms energy: -165.609344 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -597.416621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.549218 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.000 local terms energy: -156.074816 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.530 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.172342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.172342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458736 (E_RNA) where: Base-Base interactions energy: -433.460 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.041 local terms energy: -156.957734 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -579.752492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.752492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859049 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.045 local terms energy: -152.798919 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -567.340432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.340432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695192 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.001 local terms energy: -143.869640 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -529.138983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.138983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.211478 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -144.276 Base-Backbone interact. energy: 0.197 local terms energy: -139.334225 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -560.682182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034427 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.312 local terms energy: -147.433384 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -47.256 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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -466.130572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.130572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.828802 (E_RNA) where: Base-Base interactions energy: -336.816 where: short stacking energy: -134.502 Base-Backbone interact. energy: 4.766 local terms energy: -141.779131 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -494.848873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.848873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.438596 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.492 local terms energy: -96.259287 where: bonds (distance) C4'-P energy: -9.484 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -38.183 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -606.130518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.130518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294964 (E_RNA) where: Base-Base interactions energy: -447.615 where: short stacking energy: -177.110 Base-Backbone interact. energy: -0.004 local terms energy: -160.728837 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -607.899779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.899779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.080025 (E_RNA) where: Base-Base interactions energy: -438.147 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.041 local terms energy: -170.387390 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -598.611094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057659 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.003 local terms energy: -163.194099 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -50.333 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: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -584.976406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.976406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360523 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.008 local terms energy: -156.116862 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -579.732377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499144 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.002 local terms energy: -158.080134 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -573.318164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.318164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.615405 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.240 local terms energy: -144.521314 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -538.691795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.691795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777733 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.737 local terms energy: -136.967704 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -40.691 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -560.171079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.543846 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.005 local terms energy: -154.466373 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -481.296313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.296313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554017 (E_RNA) where: Base-Base interactions energy: -354.769 where: short stacking energy: -132.947 Base-Backbone interact. energy: 0.732 local terms energy: -130.516850 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -499.806397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.806397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.488860 (E_RNA) where: Base-Base interactions energy: -375.917 where: short stacking energy: -134.100 Base-Backbone interact. energy: -0.005 local terms energy: -124.566117 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -608.366329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.366329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598243 (E_RNA) where: Base-Base interactions energy: -450.715 where: short stacking energy: -178.770 Base-Backbone interact. energy: -0.001 local terms energy: -157.882266 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -601.233359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516335 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.000 local terms energy: -162.741203 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -597.953871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156747 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.001 local terms energy: -162.409253 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -50.557 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -584.563169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.563169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628938 (E_RNA) where: Base-Base interactions energy: -435.232 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.005 local terms energy: -149.392001 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -585.778731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028775 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.004 local terms energy: -161.218609 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -583.464152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984666 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.002 local terms energy: -157.141122 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -576.372338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.372338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.760867 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.010 local terms energy: -153.152509 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -513.058901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.058901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.754722 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.440 local terms energy: -134.571395 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -460.286261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.286261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.002272 (E_RNA) where: Base-Base interactions energy: -338.281 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.859 local terms energy: -127.862453 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -488.716093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.716093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.872509 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.058 local terms energy: -131.344933 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -606.566310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.566310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.913364 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.001 local terms energy: -164.918862 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -598.074788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308348 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.002 local terms energy: -171.131879 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -590.391119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766943 (E_RNA) where: Base-Base interactions energy: -438.297 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.001 local terms energy: -152.469021 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -598.555214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.555214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.761206 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.122 local terms energy: -165.062544 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.806 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: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -574.338182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578772 (E_RNA) where: Base-Base interactions energy: -421.676 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.004 local terms energy: -153.570151 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -573.090456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.090456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395328 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.006 local terms energy: -151.235639 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.298 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -574.216712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.216712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336777 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.009 local terms energy: -158.600012 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.120 (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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -503.049977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.049977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.188076 (E_RNA) where: Base-Base interactions energy: -364.029 where: short stacking energy: -137.905 Base-Backbone interact. energy: -1.767 local terms energy: -140.392305 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -460.374600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.374600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.858691 (E_RNA) where: Base-Base interactions energy: -353.714 where: short stacking energy: -129.785 Base-Backbone interact. energy: -0.667 local terms energy: -109.477289 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 3.484 (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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -463.935151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.935151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.619310 (E_RNA) where: Base-Base interactions energy: -341.480 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.298 local terms energy: -124.841149 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -619.567837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.567837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.632458 (E_RNA) where: Base-Base interactions energy: -450.603 where: short stacking energy: -178.051 Base-Backbone interact. energy: -0.041 local terms energy: -168.988470 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -602.822657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.028614 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.000 local terms energy: -166.023289 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.171 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -600.842230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986411 (E_RNA) where: Base-Base interactions energy: -437.660 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.003 local terms energy: -163.322752 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -592.818972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.121991 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.002 local terms energy: -154.865916 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.132389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.132389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276283 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.157 local terms energy: -150.403412 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -50.734 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -571.024517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.277456 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.008 local terms energy: -146.017389 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -512.964489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.964489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.870718 (E_RNA) where: Base-Base interactions energy: -378.215 where: short stacking energy: -144.409 Base-Backbone interact. energy: -0.409 local terms energy: -136.246675 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -567.494416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966571 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -157.171 Base-Backbone interact. energy: 1.769 local terms energy: -150.994468 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -474.896771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.896771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.729055 (E_RNA) where: Base-Base interactions energy: -353.448 where: short stacking energy: -130.466 Base-Backbone interact. energy: 1.499 local terms energy: -126.780315 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 3.832 (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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -440.624517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.624517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.585312 (E_RNA) where: Base-Base interactions energy: -318.570 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.231 local terms energy: -126.784623 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 4.961 (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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.041874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580152 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.001 local terms energy: -166.312173 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.244 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: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -599.026998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230296 (E_RNA) where: Base-Base interactions energy: -445.626 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.044 local terms energy: -153.560890 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -587.208526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.208526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359303 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.025 local terms energy: -158.229917 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -580.270571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560131 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.075 local terms energy: -147.839452 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.000 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -580.884914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968680 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.002 local terms energy: -152.605903 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -577.798569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.798569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398730 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -146.716401 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -513.931698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.931698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.852698 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -141.006 Base-Backbone interact. energy: -1.490 local terms energy: -127.254659 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -559.646317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.200297 (E_RNA) where: Base-Base interactions energy: -417.078 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.006 local terms energy: -143.116478 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -46.814 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -491.101995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.101995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.048199 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -137.356 Base-Backbone interact. energy: -0.219 local terms energy: -133.180759 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -422.859565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.859565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.373521 (E_RNA) where: Base-Base interactions energy: -315.650 where: short stacking energy: -113.490 Base-Backbone interact. energy: 0.750 local terms energy: -112.473571 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -613.904556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.904556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092216 (E_RNA) where: Base-Base interactions energy: -448.447 where: short stacking energy: -176.708 Base-Backbone interact. energy: -0.003 local terms energy: -165.641423 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -603.015534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.407106 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.000 local terms energy: -164.636122 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -599.914531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333388 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.000 local terms energy: -168.295507 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -597.822353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.007846 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.002 local terms energy: -151.682609 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -572.419763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.896203 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.003 local terms energy: -154.040726 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -571.925941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.925941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089438 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.029 local terms energy: -140.920131 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -48.193 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: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -566.527532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879143 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -165.384 Base-Backbone interact. energy: 1.086 local terms energy: -145.218376 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -50.715 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -508.713954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.713954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.937053 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -137.107 Base-Backbone interact. energy: 0.021 local terms energy: -136.423565 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -494.835960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.835960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.835692 (E_RNA) where: Base-Base interactions energy: -379.218 where: short stacking energy: -140.778 Base-Backbone interact. energy: 5.328 local terms energy: -123.946292 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -414.951909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.951909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.182062 (E_RNA) where: Base-Base interactions energy: -307.485 where: short stacking energy: -112.102 Base-Backbone interact. energy: 0.201 local terms energy: -113.897784 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -609.567957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.567957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.728061 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.008 local terms energy: -165.686803 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.119 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -601.720271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.720271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803029 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.001 local terms energy: -162.355140 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.567 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -593.921460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.921460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139874 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.004 local terms energy: -161.904828 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -580.995105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380149 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.001 local terms energy: -148.490394 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.497 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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -583.070496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.070496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329515 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.003 local terms energy: -158.926815 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -50.945 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -583.853527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980548 (E_RNA) where: Base-Base interactions energy: -434.445 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.004 local terms energy: -151.130259 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -565.367147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965685 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.001 local terms energy: -151.523077 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -491.014352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.014352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.667795 (E_RNA) where: Base-Base interactions energy: -362.734 where: short stacking energy: -134.063 Base-Backbone interact. energy: 2.305 local terms energy: -133.239172 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -485.055165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.298865 (E_RNA) where: Base-Base interactions energy: -361.969 where: short stacking energy: -130.597 Base-Backbone interact. energy: 1.105 local terms energy: -127.434978 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -427.814338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.814338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.984179 (E_RNA) where: Base-Base interactions energy: -318.975 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.591 local terms energy: -117.418661 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -29.609 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -604.869423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141869 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.042 local terms energy: -164.681407 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -609.379819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.379819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.599283 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.280 local terms energy: -164.552681 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -591.446022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.819551 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.002 local terms energy: -154.099716 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -583.959599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.959599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.196942 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.003 local terms energy: -149.680147 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -587.491313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.798401 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.002 local terms energy: -163.659221 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -571.649439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.214235 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.179 local terms energy: -147.260157 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -489.903976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.903976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.786793 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -144.954 Base-Backbone interact. energy: 1.081 local terms energy: -122.444649 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -555.828223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.399524 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.001 local terms energy: -144.347748 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -47.022 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -484.174493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.174493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.096105 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -126.902 Base-Backbone interact. energy: 3.864 local terms energy: -130.310426 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -430.754849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.033730 (E_RNA) where: Base-Base interactions energy: -314.528 where: short stacking energy: -118.039 Base-Backbone interact. energy: 0.298 local terms energy: -120.802987 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -610.114411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.114411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.267371 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.000 local terms energy: -166.802037 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -596.984678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.984678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.107413 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.709 local terms energy: -162.729479 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -604.705042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.982301 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.000 local terms energy: -161.989025 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -582.452883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871874 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.020 local terms energy: -147.468050 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -587.925247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.925247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258080 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.287 local terms energy: -157.929600 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -563.611614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.611614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900969 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.008 local terms energy: -135.668849 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -499.037751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.037751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.642209 (E_RNA) where: Base-Base interactions energy: -360.315 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.084 local terms energy: -140.243814 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -491.493990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.811480 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -134.967 Base-Backbone interact. energy: 1.309 local terms energy: -134.556643 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -550.608463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.750249 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.123 local terms energy: -138.758374 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -45.168 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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -419.018471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.018471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.754921 (E_RNA) where: Base-Base interactions energy: -291.273 where: short stacking energy: -105.249 Base-Backbone interact. energy: -0.896 local terms energy: -132.586102 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.152345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.152345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.229213 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -176.028 Base-Backbone interact. energy: -0.005 local terms energy: -171.255870 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -602.344957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.605683 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.041 local terms energy: -166.039800 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -599.077404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.077404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325911 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.001 local terms energy: -158.624282 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -52.921 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: 164 Temperature: 1.050000 Total energy: -587.346909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674008 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.081 local terms energy: -157.120332 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -576.380324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.870189 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.056 local terms energy: -155.538823 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -576.771598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.771598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153061 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.012 local terms energy: -156.158765 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.640 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -507.198105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.198105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.359749 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.514 local terms energy: -128.424438 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -514.912473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.433229 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -144.591 Base-Backbone interact. energy: 2.801 local terms energy: -131.623220 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -38.464 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -567.030553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.291324 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.000 local terms energy: -145.704186 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -48.437 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -431.495585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.495585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.976674 (E_RNA) where: Base-Base interactions energy: -313.944 where: short stacking energy: -117.519 Base-Backbone interact. energy: 0.383 local terms energy: -128.415953 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 10.481 (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: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -608.470820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.470820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.791091 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -177.692 Base-Backbone interact. energy: -0.001 local terms energy: -161.010962 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -604.096866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.096866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.300301 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.003 local terms energy: -162.758070 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -51.915 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: 165 Temperature: 1.000000 Total energy: -593.316746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543558 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.002 local terms energy: -154.070119 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.959916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.106097 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.002 local terms energy: -163.750959 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -577.183308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.461161 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.069 local terms energy: -156.039547 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -582.799588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074251 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.004 local terms energy: -153.421474 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.829 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: 165 Temperature: 1.200000 Total energy: -502.679935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.679935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.910046 (E_RNA) where: Base-Base interactions energy: -369.678 where: short stacking energy: -137.057 Base-Backbone interact. energy: 1.415 local terms energy: -135.646842 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -552.507604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.507604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051345 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.002 local terms energy: -141.679270 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -508.756727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.756727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.863294 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -139.571 Base-Backbone interact. energy: 1.985 local terms energy: -134.279051 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -428.984058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.984058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.146210 (E_RNA) where: Base-Base interactions energy: -315.338 where: short stacking energy: -119.475 Base-Backbone interact. energy: 1.593 local terms energy: -129.401387 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 14.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -608.609575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.760294 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.008 local terms energy: -166.398026 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -597.329633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604236 (E_RNA) where: Base-Base interactions energy: -443.638 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.001 local terms energy: -153.965263 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.051 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -608.786027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.786027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824554 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.042 local terms energy: -167.789885 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -52.334 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: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -584.205850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536939 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.008 local terms energy: -160.828484 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.572 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -576.188188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.188188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351742 (E_RNA) where: Base-Base interactions energy: -431.571 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.092 local terms energy: -144.691903 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -587.326292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383753 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.002 local terms energy: -153.053364 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.953 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -563.129389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.129389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762596 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.014 local terms energy: -144.696516 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -485.023519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.356576 (E_RNA) where: Base-Base interactions energy: -360.704 where: short stacking energy: -125.149 Base-Backbone interact. energy: 0.138 local terms energy: -124.790459 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -505.089931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.089931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.215820 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -138.995 Base-Backbone interact. energy: 4.144 local terms energy: -127.539782 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -432.289812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.289812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.784005 (E_RNA) where: Base-Base interactions energy: -317.172 where: short stacking energy: -117.800 Base-Backbone interact. energy: -0.196 local terms energy: -118.416364 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -610.989865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.989865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.169065 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -171.349 Base-Backbone interact. energy: 0.253 local terms energy: -166.469279 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -604.354809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.354809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.748413 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.002 local terms energy: -164.703836 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -589.607564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.296572 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.025 local terms energy: -167.798352 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.471 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -589.886545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.886545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201915 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.001 local terms energy: -160.524676 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -576.296553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.296553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443553 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -157.758 Base-Backbone interact. energy: 0.360 local terms energy: -155.419341 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.772 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -580.053859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328910 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.000 local terms energy: -152.893279 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.582 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -570.471792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722387 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.001 local terms energy: -141.042085 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.471 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -506.521795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.521795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.590424 (E_RNA) where: Base-Base interactions energy: -375.669 where: short stacking energy: -142.081 Base-Backbone interact. energy: 1.177 local terms energy: -133.098246 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -483.578872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.578872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.894374 (E_RNA) where: Base-Base interactions energy: -363.520 where: short stacking energy: -142.384 Base-Backbone interact. energy: 2.371 local terms energy: -125.745670 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -429.878982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.878982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.043191 (E_RNA) where: Base-Base interactions energy: -311.691 where: short stacking energy: -116.789 Base-Backbone interact. energy: 2.352 local terms energy: -124.704873 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -616.494638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.494638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.600772 (E_RNA) where: Base-Base interactions energy: -449.026 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.001 local terms energy: -167.574394 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -595.045693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.045693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370157 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.001 local terms energy: -164.548499 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.653 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: 168 Temperature: 1.000000 Total energy: -596.238004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537720 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.043 local terms energy: -161.851559 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -584.545374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.713087 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.001 local terms energy: -155.768012 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -588.486960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.837589 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.521368 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -572.189773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.776389 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.164 local terms energy: -153.613600 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -50.310 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -576.292814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.292814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.518403 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.004 local terms energy: -149.857128 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -507.607318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.607318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.152986 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -137.629 Base-Backbone interact. energy: 0.185 local terms energy: -140.384121 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -499.050551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.050551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.148653 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.862 local terms energy: -120.670026 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -432.247841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.247841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.636385 (E_RNA) where: Base-Base interactions energy: -315.433 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.925 local terms energy: -125.277712 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -32.279 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -610.702221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.702221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.921984 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.003 local terms energy: -170.343692 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.703 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -604.237576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.237576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386856 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.001 local terms energy: -161.925834 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -589.303615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483626 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.158 local terms energy: -155.028418 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -590.496068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.007060 (E_RNA) where: Base-Base interactions energy: -436.077 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.002 local terms energy: -154.927861 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.947 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -579.354091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190941 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -157.740084 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -567.958303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.958303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.127849 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -165.248 Base-Backbone interact. energy: 0.334 local terms energy: -141.681565 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -47.643 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -568.103857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.103857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521122 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.006 local terms energy: -145.407908 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -489.615038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.615038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.489300 (E_RNA) where: Base-Base interactions energy: -357.484 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.532 local terms energy: -134.474045 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -488.269576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.269576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494296 (E_RNA) where: Base-Base interactions energy: -368.382 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.578 local terms energy: -123.534153 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -477.917811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.917811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.912177 (E_RNA) where: Base-Base interactions energy: -352.370 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.110 local terms energy: -128.432494 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -595.790359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239328 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.593 local terms energy: -166.341783 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.352449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.551811 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.122 local terms energy: -170.035054 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -595.002544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.146101 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.001 local terms energy: -149.652745 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.856 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -583.247801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762860 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.001 local terms energy: -150.448270 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -580.654862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883970 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.581 local terms energy: -154.163564 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -48.799 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -585.233450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555938 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.001 local terms energy: -147.411969 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -577.860994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.860994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239038 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.008 local terms energy: -155.524755 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -495.783580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.143322 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -140.191 Base-Backbone interact. energy: 4.342 local terms energy: -142.164252 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -479.264572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.030189 (E_RNA) where: Base-Base interactions energy: -364.538 where: short stacking energy: -130.116 Base-Backbone interact. energy: 2.200 local terms energy: -120.692496 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 3.766 (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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -489.838231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.838231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.402617 (E_RNA) where: Base-Base interactions energy: -371.933 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.482 local terms energy: -118.987956 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -610.926951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.926951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.139713 (E_RNA) where: Base-Base interactions energy: -447.522 where: short stacking energy: -176.355 Base-Backbone interact. energy: -0.123 local terms energy: -163.494869 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -598.811103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.223893 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.000 local terms energy: -163.942058 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -48.461 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -599.324619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.324619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569280 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.041 local terms energy: -166.826023 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -587.090730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.404079 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.007 local terms energy: -151.030749 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.900 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: 171 Temperature: 1.100000 Total energy: -571.320871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.320871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521686 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.030 local terms energy: -142.874584 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -574.164371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951035 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.004 local terms energy: -148.682740 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -577.599307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.599307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760229 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.005 local terms energy: -152.263466 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.199 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -486.338927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.338927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.185727 (E_RNA) where: Base-Base interactions energy: -357.809 where: short stacking energy: -129.410 Base-Backbone interact. energy: -0.198 local terms energy: -132.179432 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -470.604493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.604493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.233692 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.070 local terms energy: -131.531628 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -472.861252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.861252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.817072 (E_RNA) where: Base-Base interactions energy: -365.600 where: short stacking energy: -136.345 Base-Backbone interact. energy: 3.047 local terms energy: -117.164169 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -602.300683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604217 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.001 local terms energy: -159.285474 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.377 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -606.892710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127545 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -175.800 Base-Backbone interact. energy: -0.042 local terms energy: -163.681113 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -600.075571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.075571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.787133 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.000 local terms energy: -168.165444 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -48.472 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -597.999919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163078 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.007 local terms energy: -158.173160 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -578.545702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667583 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -162.735 Base-Backbone interact. energy: 0.360 local terms energy: -145.825454 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -577.487608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837772 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -150.185509 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -572.076198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.076198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311542 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -151.964474 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -495.641506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.641506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.621782 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.104 local terms energy: -125.209939 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -480.186314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.186314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.124938 (E_RNA) where: Base-Base interactions energy: -354.493 where: short stacking energy: -125.192 Base-Backbone interact. energy: 4.450 local terms energy: -136.081274 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -423.941554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.941554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.616952 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -128.332 Base-Backbone interact. energy: 1.453 local terms energy: -106.710110 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -604.280116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592941 (E_RNA) where: Base-Base interactions energy: -447.217 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.001 local terms energy: -157.375631 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -47.981 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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -602.246836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.359593 (E_RNA) where: Base-Base interactions energy: -445.648 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.001 local terms energy: -156.710170 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -586.254934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.254934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500068 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.006 local terms energy: -157.980560 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -599.527828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.687846 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.001 local terms energy: -159.354522 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.062 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -579.722619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052576 (E_RNA) where: Base-Base interactions energy: -429.452 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.002 local terms energy: -150.598861 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -576.457992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.700625 (E_RNA) where: Base-Base interactions energy: -431.542 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.001 local terms energy: -145.157212 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -571.048174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507011 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.002 local terms energy: -134.419812 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -515.059626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.059626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.524053 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.190 local terms energy: -121.047889 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -496.619670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.619670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.831877 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -136.995 Base-Backbone interact. energy: 0.840 local terms energy: -120.302416 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -467.277570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.277570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158808 (E_RNA) where: Base-Base interactions energy: -352.362 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.694 local terms energy: -120.102727 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -604.092198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531376 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -175.558 Base-Backbone interact. energy: -0.000 local terms energy: -161.060288 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -595.636174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837459 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -157.077084 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -596.785083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962368 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.123 local terms energy: -160.767502 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -584.489201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721773 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.002 local terms energy: -162.306435 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.827 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -574.747331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958723 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.005 local terms energy: -155.642602 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -581.265686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.265686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379691 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.290 local terms energy: -143.217844 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.592 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: 174 Temperature: 1.200000 Total energy: -574.233548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.233548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409931 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.220 local terms energy: -150.195061 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.714 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -530.393065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.393065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.791367 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.269 local terms energy: -131.388780 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -44.615 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -494.066886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.066886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.838559 (E_RNA) where: Base-Base interactions energy: -367.509 where: short stacking energy: -135.481 Base-Backbone interact. energy: 0.961 local terms energy: -128.380157 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -462.324413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.324413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.220155 (E_RNA) where: Base-Base interactions energy: -344.995 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.751 local terms energy: -120.474494 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -595.051201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.051201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210897 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.042 local terms energy: -165.192903 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -47.864 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -606.673774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.009913 (E_RNA) where: Base-Base interactions energy: -446.396 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.001 local terms energy: -160.613012 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.700 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: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -590.181867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.181867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548304 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.001 local terms energy: -154.786113 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -582.795762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.795762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999925 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.042 local terms energy: -151.571524 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -49.869 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -587.044756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.044756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.307302 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.336 local terms energy: -153.881907 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.355 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -582.676168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241492 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.000 local terms energy: -156.031317 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -574.298959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.298959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.629390 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.000 local terms energy: -157.856262 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -514.264301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.264301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.950013 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -150.687 Base-Backbone interact. energy: -1.663 local terms energy: -109.846161 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -516.718297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.718297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.051745 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -150.018 Base-Backbone interact. energy: -1.425 local terms energy: -118.649714 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -498.362452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.362452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.196539 (E_RNA) where: Base-Base interactions energy: -374.821 where: short stacking energy: -133.345 Base-Backbone interact. energy: -0.088 local terms energy: -124.287074 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -604.616097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878749 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.041 local terms energy: -163.764097 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -602.615859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880469 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.006 local terms energy: -166.047196 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -587.715609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.905863 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.001 local terms energy: -157.679631 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.572 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -583.730199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927320 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.076 local terms energy: -156.920436 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -51.959 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -587.183515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.183515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309509 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.011 local terms energy: -156.458871 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.593 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -581.815246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018697 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.041 local terms energy: -149.305523 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.711 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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -566.087137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.435656 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.001 local terms energy: -139.139847 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -522.209913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.209913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584661 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -145.301 Base-Backbone interact. energy: 7.705 local terms energy: -139.941628 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -526.738409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.738409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.969430 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.744 local terms energy: -135.515166 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -549.265703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.788279 (E_RNA) where: Base-Base interactions energy: -402.509 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.001 local terms energy: -147.277586 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.974 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: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -604.708250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.708250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.926142 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -175.113 Base-Backbone interact. energy: -0.000 local terms energy: -166.320222 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.497 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: 177 Temperature: 0.950000 Total energy: -603.824060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161189 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.000 local terms energy: -166.365293 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -595.611781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024358 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.002 local terms energy: -165.824091 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -597.549265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.549265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653967 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.004 local terms energy: -164.622882 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.825 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -585.208318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.380861 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.007 local terms energy: -148.775295 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -50.150 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -583.924483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.924483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.409059 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.002 local terms energy: -153.199331 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -52.300 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -572.503267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636645 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -144.031461 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.268 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -519.703482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.703482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017674 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.300 local terms energy: -132.313527 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -39.099 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: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -512.519544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.925238 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -144.602 Base-Backbone interact. energy: 0.683 local terms energy: -130.149233 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -547.700456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094520 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.001 local terms energy: -148.951931 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.778 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: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -603.916725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128608 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.003 local terms energy: -159.828970 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.723027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.866278 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.001 local terms energy: -164.964837 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -592.654013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089351 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.006 local terms energy: -156.655955 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -595.322377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.725810 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.042 local terms energy: -157.334767 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -586.923097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342725 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.014 local terms energy: -152.349604 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.495 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -575.264172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.264172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.686457 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.332 local terms energy: -154.862842 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -566.447651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.447651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955234 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.122 local terms energy: -150.931990 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -535.060813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.060813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.469387 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.344 local terms energy: -123.268293 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -45.803 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -571.705017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.930325 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.005 local terms energy: -144.586312 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -505.875056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.875056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.715357 (E_RNA) where: Base-Base interactions energy: -374.899 where: short stacking energy: -138.629 Base-Backbone interact. energy: 3.980 local terms energy: -137.796886 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -602.428689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885846 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.042 local terms energy: -164.087324 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -49.505 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: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -604.472422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.472422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.762995 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.021 local terms energy: -167.486974 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -592.858814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.858814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.086224 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.015 local terms energy: -161.021262 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -596.507009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.764090 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.289 local terms energy: -163.401944 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -582.088556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.317273 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.000 local terms energy: -152.459199 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -575.398662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.398662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.789763 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.002 local terms energy: -152.504433 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -561.483930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.483930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.555584 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.004 local terms energy: -139.604915 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -50.340 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -567.137372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.562366 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.158 local terms energy: -159.115694 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -533.856465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.856465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.461308 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.177 local terms energy: -123.836066 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -513.598896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.598896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969933 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -142.788 Base-Backbone interact. energy: 0.995 local terms energy: -132.735524 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -37.944 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -607.440582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.729404 (E_RNA) where: Base-Base interactions energy: -444.872 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.001 local terms energy: -164.302118 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.915692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156643 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.211 local terms energy: -159.886577 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -593.365690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.710948 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -160.343417 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.474 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -582.056012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.421150 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.638 local terms energy: -155.425050 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -589.788435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.982907 (E_RNA) where: Base-Base interactions energy: -433.486 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.123 local terms energy: -156.374058 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -567.550830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831561 (E_RNA) where: Base-Base interactions energy: -415.669 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.004 local terms energy: -152.158783 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -580.891976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.116482 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.001 local terms energy: -143.610169 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.802 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: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -572.017203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218536 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.004 local terms energy: -154.032226 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -47.946 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: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -509.368251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.368251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.082853 (E_RNA) where: Base-Base interactions energy: -371.921 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.861 local terms energy: -139.037830 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -513.767383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.767383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.751990 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -143.186 Base-Backbone interact. energy: 2.622 local terms energy: -123.298432 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -46.963 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -602.039466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.039466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.117703 (E_RNA) where: Base-Base interactions energy: -446.746 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.033 local terms energy: -157.434607 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -599.425323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681261 (E_RNA) where: Base-Base interactions energy: -441.484 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.005 local terms energy: -158.192479 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -590.380561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581315 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.001 local terms energy: -160.156865 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -588.811335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959344 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.003 local terms energy: -157.165667 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -583.541382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.855324 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.000 local terms energy: -160.704706 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -578.504128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632684 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.022 local terms energy: -153.759617 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -48.893 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -558.410940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.770622 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.000 local terms energy: -146.518645 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -566.166490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.816615 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.174 local terms energy: -149.335403 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -46.737 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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -503.639510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.639510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.936317 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -136.708 Base-Backbone interact. energy: -0.764 local terms energy: -134.946566 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -517.373839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.373839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819940 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -140.810 Base-Backbone interact. energy: 0.248 local terms energy: -134.960459 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -617.393888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.393888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.519538 (E_RNA) where: Base-Base interactions energy: -446.399 where: short stacking energy: -175.026 Base-Backbone interact. energy: 1.448 local terms energy: -172.568776 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -53.832 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -602.036743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.433971 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.001 local terms energy: -164.280309 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -594.389705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.389705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.517323 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.003 local terms energy: -151.852298 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -49.285 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -585.071214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.463958 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.001 local terms energy: -151.760830 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -46.574 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -585.127834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330657 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.001 local terms energy: -146.031709 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -580.392941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.730104 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.042 local terms energy: -154.263897 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -575.548107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962775 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.042 local terms energy: -158.774463 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -559.609958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.609958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098327 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.002 local terms energy: -144.270081 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -521.580630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.580630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.847478 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -151.805 Base-Backbone interact. energy: 1.245 local terms energy: -123.140046 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -45.466 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -482.111506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.111506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.908282 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -139.206 Base-Backbone interact. energy: 4.266 local terms energy: -123.776007 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 2.797 (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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -611.910559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.910559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.196316 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.003 local terms energy: -171.392064 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -603.042940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.240487 (E_RNA) where: Base-Base interactions energy: -440.672 where: short stacking energy: -167.975 Base-Backbone interact. energy: 0.101 local terms energy: -163.038485 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -600.214594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502808 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.000 local terms energy: -166.339844 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -52.107 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -592.847032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976011 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.753280 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -579.781728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.781728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.907592 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -164.408 Base-Backbone interact. energy: 0.181 local terms energy: -148.975356 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -48.435 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -577.244801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.244801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523242 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.041 local terms energy: -155.349024 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -573.526295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.900554 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.001 local terms energy: -153.389461 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.177 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -567.550556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959395 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.001 local terms energy: -144.126495 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -532.996217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.996217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.740407 (E_RNA) where: Base-Base interactions energy: -391.454 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.215 local terms energy: -142.071607 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -44.470 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -491.368892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.368892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.876435 (E_RNA) where: Base-Base interactions energy: -369.286 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.896 local terms energy: -124.694235 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -596.082042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.082042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.154538 (E_RNA) where: Base-Base interactions energy: -444.538 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.002 local terms energy: -153.286804 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -607.850328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.928045 (E_RNA) where: Base-Base interactions energy: -448.419 where: short stacking energy: -175.096 Base-Backbone interact. energy: -0.042 local terms energy: -159.467340 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.979 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -598.059496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.059496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093336 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.001 local terms energy: -158.134817 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -596.241604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.241604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753793 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -174.390 Base-Backbone interact. energy: -0.004 local terms energy: -159.931936 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.907 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -595.862534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.099213 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.063 local terms energy: -163.095084 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -584.471693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789373 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.000 local terms energy: -161.750172 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.065 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -578.375578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.375578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819998 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.001 local terms energy: -148.898536 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -570.364178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532128 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.001 local terms energy: -147.391978 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.629 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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -521.140841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.140841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.135425 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.017 local terms energy: -124.874148 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -484.921220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.921220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.187605 (E_RNA) where: Base-Base interactions energy: -365.965 where: short stacking energy: -140.767 Base-Backbone interact. energy: 2.058 local terms energy: -122.280615 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -596.746554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955130 (E_RNA) where: Base-Base interactions energy: -443.529 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.002 local terms energy: -153.423733 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.779512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019049 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.006 local terms energy: -162.821873 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -589.845437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.845437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375554 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.001 local terms energy: -156.058841 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -592.260174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967287 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.293 local terms energy: -164.993603 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.496 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -579.231608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448670 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.001 local terms energy: -143.495124 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.446 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -573.249454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528752 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.006 local terms energy: -151.695844 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -569.132772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546756 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.002 local terms energy: -152.380300 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -560.159057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454427 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.000 local terms energy: -150.918689 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -507.909963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.909963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.671915 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.027 local terms energy: -121.907616 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -489.307951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.307951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.435151 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -141.148 Base-Backbone interact. energy: 0.293 local terms energy: -116.732796 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.354845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.354845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.455116 (E_RNA) where: Base-Base interactions energy: -451.292 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.003 local terms energy: -163.160274 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -50.711 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -596.478119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683653 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.004 local terms energy: -154.470332 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -49.507 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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -593.978990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090510 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.001 local terms energy: -158.217514 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.447 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -587.322235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.322235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481171 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.001 local terms energy: -153.585962 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.905 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -578.288889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.609425 (E_RNA) where: Base-Base interactions energy: -422.334 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.003 local terms energy: -156.820297 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.321 (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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -566.563660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.646491 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.001 local terms energy: -142.745968 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -47.847 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -568.614867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804084 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.008 local terms energy: -154.007310 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.274 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: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -566.679731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.127857 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.082 local terms energy: -140.691864 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -46.926 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -520.139917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.139917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.444320 (E_RNA) where: Base-Base interactions energy: -390.195 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.246 local terms energy: -130.003374 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -482.923193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.923193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.066445 (E_RNA) where: Base-Base interactions energy: -356.755 where: short stacking energy: -131.074 Base-Backbone interact. energy: 0.251 local terms energy: -128.562678 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -616.814211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.814211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.024008 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.001 local terms energy: -175.888149 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -593.636627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910340 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.000 local terms energy: -152.622773 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -601.374384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.374384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730208 (E_RNA) where: Base-Base interactions energy: -449.908 where: short stacking energy: -179.333 Base-Backbone interact. energy: -0.002 local terms energy: -151.819507 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -577.782125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.384989 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.122 local terms energy: -145.958798 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -572.321326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494538 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.007 local terms energy: -153.286479 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -572.612694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.612694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.902594 (E_RNA) where: Base-Base interactions energy: -418.461 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.000 local terms energy: -154.441471 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.911 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -557.449445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782492 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.000 local terms energy: -148.802399 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -563.407307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.407307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374909 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.172 local terms energy: -149.352681 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -519.949231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.949231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.077255 (E_RNA) where: Base-Base interactions energy: -390.089 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.014 local terms energy: -130.973829 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -476.187410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.187410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.200378 (E_RNA) where: Base-Base interactions energy: -351.024 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.151 local terms energy: -127.025247 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -609.537627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.537627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.594266 (E_RNA) where: Base-Base interactions energy: -446.918 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.001 local terms energy: -162.675459 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -604.173447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.173447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416715 (E_RNA) where: Base-Base interactions energy: -450.955 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.000 local terms energy: -153.461548 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -578.703769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.703769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948814 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.002 local terms energy: -149.298818 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -588.141748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266964 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.023 local terms energy: -163.833498 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -569.584931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924607 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.002 local terms energy: -147.173382 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -47.473 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: 188 Temperature: 1.150000 Total energy: -575.655976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878502 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.001 local terms energy: -150.919318 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -565.583113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901719 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.000 local terms energy: -146.740098 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -47.044 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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -558.326488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.326488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789818 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.000 local terms energy: -160.668058 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -47.697 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -528.866995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.118438 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.715 local terms energy: -132.279553 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -40.575 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -478.456678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.079057 (E_RNA) where: Base-Base interactions energy: -355.975 where: short stacking energy: -130.308 Base-Backbone interact. energy: -0.568 local terms energy: -124.535262 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -607.491233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.491233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.427218 (E_RNA) where: Base-Base interactions energy: -442.638 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.001 local terms energy: -165.788544 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -597.746983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.983311 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.213 local terms energy: -169.505137 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -600.501704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.501704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.922514 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.296 local terms energy: -163.879350 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -593.162297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.162297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507106 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.004 local terms energy: -158.995801 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -575.374668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.374668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555427 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.040 local terms energy: -140.230389 where: bonds (distance) C4'-P energy: -8.041 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.509 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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -577.522940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.815140 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.016 local terms energy: -150.550549 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -47.963 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -571.652406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.652406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697267 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.012 local terms energy: -155.212346 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.581 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -565.931296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828452 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.003 local terms energy: -150.135721 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -515.843757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.843757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.253744 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -141.856 Base-Backbone interact. energy: -0.062 local terms energy: -133.100566 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -41.068 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: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -470.441001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.441001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.680012 (E_RNA) where: Base-Base interactions energy: -362.064 where: short stacking energy: -127.915 Base-Backbone interact. energy: 4.770 local terms energy: -114.386405 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 1.239 (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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -615.641843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.641843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797816 (E_RNA) where: Base-Base interactions energy: -448.166 where: short stacking energy: -179.845 Base-Backbone interact. energy: -0.575 local terms energy: -167.057616 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -597.231793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.665604 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.006 local terms energy: -159.542923 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -603.172014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.473779 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.000 local terms energy: -166.028946 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -585.436356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604638 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.001 local terms energy: -145.465263 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -580.163170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.348281 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.001 local terms energy: -153.248478 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -567.106715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604819 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.001 local terms energy: -145.509871 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.800 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -562.561385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.561385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248802 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.002 local terms energy: -152.440147 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -555.164504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.845002 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.001 local terms energy: -139.413526 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -509.846721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.846721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.577858 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -146.643 Base-Backbone interact. energy: 0.023 local terms energy: -123.810805 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -42.409 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -446.362400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.362400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.324823 (E_RNA) where: Base-Base interactions energy: -329.530 where: short stacking energy: -124.737 Base-Backbone interact. energy: 0.046 local terms energy: -123.841369 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -35.688 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: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -611.311275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.311275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.611784 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -175.458 Base-Backbone interact. energy: -0.001 local terms energy: -167.563347 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -608.320402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.320402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.778852 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.077 local terms energy: -170.070172 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -590.805675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142570 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.003 local terms energy: -161.914513 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -581.057655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.057655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664844 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.047 local terms energy: -151.626954 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -48.449 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: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -575.890579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.890579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135521 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.157 local terms energy: -164.788900 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -567.101608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.101608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652731 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.159 local terms energy: -152.649669 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -568.203783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.203783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433308 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.001 local terms energy: -142.394140 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.580 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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -543.189246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.189246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448519 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.273 local terms energy: -138.076939 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -501.990213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.990213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.637844 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.359 local terms energy: -123.167291 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -41.292 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -459.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.454684 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.685 local terms energy: -107.449251 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -607.369764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.369764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631783 (E_RNA) where: Base-Base interactions energy: -448.955 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.569 local terms energy: -158.108148 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.560 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -596.934948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110102 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.001 local terms energy: -163.335166 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -49.346 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: 192 Temperature: 1.000000 Total energy: -598.095545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353548 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.002 local terms energy: -163.743599 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -582.875759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189928 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.002 local terms energy: -154.716620 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -572.898285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032444 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.001 local terms energy: -151.332774 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -569.674266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.980862 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.279 local terms energy: -155.567700 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -574.303024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.303024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645398 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.005 local terms energy: -155.047038 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -534.377079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.377079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945642 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.198 local terms energy: -140.849239 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -483.992868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.992868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565717 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -131.921 Base-Backbone interact. energy: -0.609 local terms energy: -127.553101 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -505.811618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.811618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.039169 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.503 local terms energy: -109.851657 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.423521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.604070 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.001 local terms energy: -165.874282 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -594.509133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.509133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655237 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -164.861819 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -599.541293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.541293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770107 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.000 local terms energy: -161.605234 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -51.638 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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -598.686535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.686535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939708 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.002 local terms energy: -168.876504 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -50.343 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -573.363906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427392 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.002 local terms energy: -137.926741 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -47.378 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -580.516690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176653 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.001 local terms energy: -149.197531 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -556.419057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010813 (E_RNA) where: Base-Base interactions energy: -409.244 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.469 local terms energy: -148.537658 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -549.386631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.386631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694555 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.014 local terms energy: -140.197530 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.368 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: 193 Temperature: 1.300000 Total energy: -479.953754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.953754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202115 (E_RNA) where: Base-Base interactions energy: -361.627 where: short stacking energy: -139.793 Base-Backbone interact. energy: -1.055 local terms energy: -119.519815 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -517.359619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.359619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.796225 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -141.694 Base-Backbone interact. energy: 2.400 local terms energy: -131.983767 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -40.747 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -604.200207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240347 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.240 local terms energy: -167.396536 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -605.309158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.309158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.412712 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.001 local terms energy: -161.808841 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -50.184 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -591.777546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.777546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959341 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.001 local terms energy: -154.781063 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -585.987181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.140540 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.575 local terms energy: -151.624783 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.531 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -581.737649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919962 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.002 local terms energy: -151.856009 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -48.466 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: 194 Temperature: 1.150000 Total energy: -580.448082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475137 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.001 local terms energy: -145.284872 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.195 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: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -563.701640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879511 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.007 local terms energy: -139.585147 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.337 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -559.580736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.580736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881738 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.006 local terms energy: -146.234253 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -48.631 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: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -530.248032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.248032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.414871 (E_RNA) where: Base-Base interactions energy: -384.345 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.601 local terms energy: -146.468446 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -486.389145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.389145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.089534 (E_RNA) where: Base-Base interactions energy: -370.170 where: short stacking energy: -139.531 Base-Backbone interact. energy: 1.180 local terms energy: -120.099130 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -614.531533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.531533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.760401 (E_RNA) where: Base-Base interactions energy: -445.721 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.004 local terms energy: -169.035349 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -603.801793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.801793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.120222 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.159 local terms energy: -161.494172 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.874 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -590.060718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512847 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.004 local terms energy: -159.937089 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -583.017951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249856 (E_RNA) where: Base-Base interactions energy: -436.161 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.002 local terms energy: -147.086217 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.199 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: 195 Temperature: 1.100000 Total energy: -578.711654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885493 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.001 local terms energy: -148.420708 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -567.415191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.415191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.677329 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.011 local terms energy: -144.202524 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -572.550294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.550294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.202430 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.042 local terms energy: -143.286370 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.209 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -559.207833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.874757 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.002 local terms energy: -145.597025 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -514.084637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556644 (E_RNA) where: Base-Base interactions energy: -385.173 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.615 local terms energy: -128.768332 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -42.097 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -474.519304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.519304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.569108 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -133.188 Base-Backbone interact. energy: 0.263 local terms energy: -115.230321 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.439601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.439601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595343 (E_RNA) where: Base-Base interactions energy: -449.738 where: short stacking energy: -176.156 Base-Backbone interact. energy: -0.001 local terms energy: -157.856462 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -599.975762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.975762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.325129 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.051 local terms energy: -169.305503 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.039001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.345378 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.001 local terms energy: -154.805187 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -593.928622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.062081 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.575 local terms energy: -161.228532 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -592.449957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485212 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.002 local terms energy: -163.366139 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.546 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: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -577.018009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289943 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.004 local terms energy: -151.813793 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.888 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -562.445832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690161 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.001 local terms energy: -146.289453 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -576.488250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013403 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -165.512 Base-Backbone interact. energy: 0.596 local terms energy: -154.417262 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -482.302384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.302384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.102160 (E_RNA) where: Base-Base interactions energy: -361.662 where: short stacking energy: -134.821 Base-Backbone interact. energy: 4.015 local terms energy: -128.454790 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -527.578552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895829 (E_RNA) where: Base-Base interactions energy: -390.172 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.015 local terms energy: -137.708667 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -615.517249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.517249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.792155 (E_RNA) where: Base-Base interactions energy: -446.139 where: short stacking energy: -176.893 Base-Backbone interact. energy: -0.292 local terms energy: -169.360990 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -595.614649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799304 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.279 local terms energy: -170.179961 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -601.890077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306638 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.010 local terms energy: -160.036971 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -586.833378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983846 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.006 local terms energy: -159.933150 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -590.106609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315570 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.003 local terms energy: -160.620025 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -576.952738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.188536 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.008 local terms energy: -141.659539 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.576 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: 197 Temperature: 1.200000 Total energy: -566.873949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.873949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.870128 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.000 local terms energy: -152.739958 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -567.599337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839360 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.002 local terms energy: -153.659330 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.266 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -499.300257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.300257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.538410 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.328 local terms energy: -114.820956 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -36.261 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -526.328711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.328711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.399235 (E_RNA) where: Base-Base interactions energy: -405.555 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.578 local terms energy: -120.265971 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -45.688 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -594.792450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.792450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998908 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.013 local terms energy: -161.092509 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -47.103 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -602.755386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.755386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133649 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.001 local terms energy: -159.975434 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -598.633789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.375422 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.008 local terms energy: -165.421727 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -590.027194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.027194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294960 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.001 local terms energy: -159.455025 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -580.823627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.211858 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.001 local terms energy: -162.274699 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -51.527 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -577.369167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.369167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.135483 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.157 local terms energy: -155.219614 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -567.430225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560986 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.004 local terms energy: -141.171392 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -560.983707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.772936 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.005 local terms energy: -153.795067 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -531.992562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.992562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.808333 (E_RNA) where: Base-Base interactions energy: -388.437 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.001 local terms energy: -144.713113 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -499.558016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.558016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.030598 (E_RNA) where: Base-Base interactions energy: -375.893 where: short stacking energy: -142.957 Base-Backbone interact. energy: 6.035 local terms energy: -131.172407 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -603.199858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449276 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.005 local terms energy: -165.035673 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -52.435 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -596.273517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355263 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.002 local terms energy: -159.308900 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -604.637082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.637082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731704 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.001 local terms energy: -168.602955 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -593.643428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.643428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.949729 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.002 local terms energy: -157.470162 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -575.474922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961981 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.033 local terms energy: -151.131085 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -46.490 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -574.991153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380466 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.124 local terms energy: -155.745246 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -47.407 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -567.438539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.035534 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.004 local terms energy: -147.737352 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -570.474437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981117 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.011 local terms energy: -156.495032 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -543.613356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.613356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.997920 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.002 local terms energy: -128.435207 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -490.376980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.376980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.346682 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -138.104 Base-Backbone interact. energy: -1.842 local terms energy: -116.927524 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -619.214415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.214415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.445804 (E_RNA) where: Base-Base interactions energy: -447.146 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.001 local terms energy: -172.298558 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -599.719112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827131 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.003 local terms energy: -158.011311 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -601.553247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.942559 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.007 local terms energy: -170.189379 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.321 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: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -592.657444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.657444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816030 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.006 local terms energy: -157.017168 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -53.110 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: 200 Temperature: 1.100000 Total energy: -580.998841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071075 (E_RNA) where: Base-Base interactions energy: -442.779 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.001 local terms energy: -138.578121 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -583.890280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254884 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.005 local terms energy: -159.500837 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -572.725508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317567 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.002 local terms energy: -148.121275 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -558.128161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495083 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.014 local terms energy: -140.459683 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -546.952481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.952481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132762 (E_RNA) where: Base-Base interactions energy: -417.841 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.001 local terms energy: -129.291116 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -46.190 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -482.804088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.804088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.470470 (E_RNA) where: Base-Base interactions energy: -360.386 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.386 local terms energy: -127.698833 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -605.214158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.214158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349435 (E_RNA) where: Base-Base interactions energy: -453.966 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.001 local terms energy: -151.382877 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -604.739410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.739410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.884399 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -174.901 Base-Backbone interact. energy: -0.000 local terms energy: -158.730511 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -596.967801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398438 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.002 local terms energy: -161.834014 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -585.168521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730939 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.002 local terms energy: -147.525189 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -572.125686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.569333 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.157 local terms energy: -146.069315 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.688 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -581.021954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370962 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.001 local terms energy: -151.984170 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.804 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -586.228467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.228467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534632 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.002 local terms energy: -155.916026 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -559.472810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.472810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716613 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -160.782 Base-Backbone interact. energy: 0.837 local terms energy: -138.402829 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -547.454860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.454860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034792 (E_RNA) where: Base-Base interactions energy: -400.482 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.002 local terms energy: -147.550493 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -493.812883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.812883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.981104 (E_RNA) where: Base-Base interactions energy: -368.631 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.221 local terms energy: -129.128189 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -604.766846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.766846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904610 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.001 local terms energy: -157.581003 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -601.296640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.296640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.487164 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.004 local terms energy: -159.666420 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -603.405856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.405856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.487642 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.240 local terms energy: -167.384121 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -590.891239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223386 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.000 local terms energy: -154.810436 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -582.482462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.482462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.886233 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.044 local terms energy: -157.259966 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -585.564044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640853 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.001 local terms energy: -153.307296 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.292 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -563.436059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.436059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.786277 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.004 local terms energy: -150.973864 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.966 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: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -572.469017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.469017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670760 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.244 local terms energy: -149.890601 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.823 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -542.347116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445402 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.157 local terms energy: -133.382068 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -490.117068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.117068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.781159 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -135.273 Base-Backbone interact. energy: -0.774 local terms energy: -120.500601 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -36.117 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -616.642252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.642252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.678700 (E_RNA) where: Base-Base interactions energy: -448.555 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.001 local terms energy: -168.122934 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -52.651 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -598.736714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.736714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.042452 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.001 local terms energy: -166.010778 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.363 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: 203 Temperature: 1.000000 Total energy: -596.042374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.042374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352787 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.008 local terms energy: -167.936816 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -584.158287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.371465 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.001 local terms energy: -162.468699 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -586.271248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.271248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.317435 (E_RNA) where: Base-Base interactions energy: -427.141 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.003 local terms energy: -159.172773 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -52.314 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -573.253373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841819 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.158 local terms energy: -157.926101 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -558.657260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.980287 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.014 local terms energy: -140.549297 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -47.357 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: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -559.588074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.588074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916737 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.042 local terms energy: -136.415694 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -48.809 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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -535.744676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.744676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.387543 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.001 local terms energy: -135.560660 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -45.498 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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -484.999992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.999992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.867164 (E_RNA) where: Base-Base interactions energy: -363.142 where: short stacking energy: -134.087 Base-Backbone interact. energy: 2.248 local terms energy: -127.972411 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 3.867 (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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -608.895007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.895007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.357708 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.123 local terms energy: -159.533390 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -603.876930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.876930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.952017 (E_RNA) where: Base-Base interactions energy: -436.172 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.004 local terms energy: -167.775941 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.948992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.215551 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.002 local terms energy: -152.660100 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -588.747270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.747270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927515 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.005 local terms energy: -157.028547 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -49.613 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -572.589976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200900 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.005 local terms energy: -154.203207 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.896 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -576.065166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182644 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.122 local terms energy: -152.453216 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.625 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -571.766012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204982 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.001 local terms energy: -154.507973 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -549.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599303 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.002 local terms energy: -133.764091 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -45.257 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -525.477687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.477687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.090090 (E_RNA) where: Base-Base interactions energy: -398.485 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.119 local terms energy: -127.485802 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -44.084 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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -475.308637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.467910 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -133.829 Base-Backbone interact. energy: 1.954 local terms energy: -119.129252 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -602.823401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171444 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.006 local terms energy: -161.684566 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -604.329669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.329669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520447 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.246 local terms energy: -166.532030 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.784154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006990 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.001 local terms energy: -158.977189 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.596 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -587.098730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.327208 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.000 local terms energy: -155.939012 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.948 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -585.569461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.569461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788347 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.001 local terms energy: -153.555808 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.996 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -572.592030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870924 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.003 local terms energy: -148.382910 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.996 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: 205 Temperature: 1.200000 Total energy: -566.449035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.449035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627632 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.001 local terms energy: -143.791176 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -551.748095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.748095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250957 (E_RNA) where: Base-Base interactions energy: -414.251 where: short stacking energy: -154.848 Base-Backbone interact. energy: 2.094 local terms energy: -140.093732 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -542.016729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.016729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.670880 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.001 local terms energy: -139.022159 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -480.991076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.991076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.335835 (E_RNA) where: Base-Base interactions energy: -353.921 where: short stacking energy: -129.313 Base-Backbone interact. energy: 0.254 local terms energy: -131.668533 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -603.793170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.793170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936034 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.576 local terms energy: -160.816451 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.591 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: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -600.766567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.766567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850144 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.003 local terms energy: -161.704407 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.605 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -590.335305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.335305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482948 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.001 local terms energy: -155.571485 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.562 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: 206 Temperature: 1.050000 Total energy: -590.688258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.688258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946822 (E_RNA) where: Base-Base interactions energy: -441.292 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.003 local terms energy: -149.764240 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -587.604812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939279 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.044 local terms energy: -156.837966 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.689 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -567.268884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.061958 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.157 local terms energy: -146.538508 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -560.240869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.240869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617202 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.173 local terms energy: -156.851532 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -573.205682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.205682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.510756 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.011 local terms energy: -149.578147 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -551.584882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.966925 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.001 local terms energy: -142.550339 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -48.568 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -499.386955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.386955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570861 (E_RNA) where: Base-Base interactions energy: -374.007 where: short stacking energy: -141.677 Base-Backbone interact. energy: 1.295 local terms energy: -131.859323 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -615.501352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.501352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.800048 (E_RNA) where: Base-Base interactions energy: -446.219 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.000 local terms energy: -169.580999 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -608.844254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.844254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.068147 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.007 local terms energy: -165.569172 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.857 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: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -590.089158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.328714 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.002 local terms energy: -159.148321 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -594.566660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673802 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.007 local terms energy: -160.915646 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.442 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -584.402935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.869118 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.030 local terms energy: -151.390037 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -569.428495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.428495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478169 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.002 local terms energy: -150.239990 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -559.218209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.218209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.704604 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.241 local terms energy: -146.248507 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -543.692288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.692288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.202217 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.077 local terms energy: -129.600947 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -560.806757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358233 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.009 local terms energy: -143.584389 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -484.256138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.256138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.362564 (E_RNA) where: Base-Base interactions energy: -359.546 where: short stacking energy: -124.113 Base-Backbone interact. energy: 1.106 local terms energy: -126.923028 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -606.992223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.992223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.045791 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -174.343 Base-Backbone interact. energy: -0.003 local terms energy: -162.735978 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.559 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -606.253567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.253567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358416 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.000 local terms energy: -167.193446 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -595.001403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.272200 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.002 local terms energy: -162.296468 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -589.714353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.927088 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.295 local terms energy: -153.414690 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -577.382111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598637 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.208 local terms energy: -154.846391 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -574.748320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.849154 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.004 local terms energy: -145.436686 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -556.421274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797469 (E_RNA) where: Base-Base interactions energy: -414.292 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.854 local terms energy: -141.651096 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -561.404086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.404086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665097 (E_RNA) where: Base-Base interactions energy: -406.927 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.001 local terms energy: -154.736718 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -46.074 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: 208 Temperature: 1.300000 Total energy: -490.737479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.737479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.144435 (E_RNA) where: Base-Base interactions energy: -366.582 where: short stacking energy: -128.152 Base-Backbone interact. energy: 0.230 local terms energy: -126.791552 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -547.447411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.447411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.593804 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.044 local terms energy: -138.493379 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -602.347239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515924 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.031 local terms energy: -165.918928 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.265 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -603.441867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.441867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.562125 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.001 local terms energy: -156.659492 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -51.315 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -598.232348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.232348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.509490 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.242 local terms energy: -161.682887 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -588.970109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040259 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.046 local terms energy: -157.529915 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -48.254 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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -569.255719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960210 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.006 local terms energy: -147.145180 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -573.501821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686622 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.001 local terms energy: -146.180220 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.335 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: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -561.863215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452642 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.180 local terms energy: -147.343555 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -571.959565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.057914 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.124 local terms energy: -140.373498 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -47.567 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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -504.617288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.617288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.174140 (E_RNA) where: Base-Base interactions energy: -371.146 where: short stacking energy: -132.058 Base-Backbone interact. energy: 0.459 local terms energy: -134.487579 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -552.782726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.782726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.411447 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.002 local terms energy: -148.824739 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -47.765 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -604.387788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.517189 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.588 local terms energy: -159.194990 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -600.623326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843011 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.001 local terms energy: -161.249072 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.905 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -593.812275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.002970 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.005 local terms energy: -162.257827 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -584.834525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.834525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082484 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.150 local terms energy: -159.926279 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.029 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -594.217264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.217264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604690 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.001 local terms energy: -157.990243 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.586 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: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -576.567683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.988532 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.001 local terms energy: -149.906999 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -564.880557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.034773 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.281 local terms energy: -153.403356 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -47.981 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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -566.447959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.447959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996731 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.002 local terms energy: -136.118024 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -49.874 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -562.594184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052550 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.000 local terms energy: -146.365447 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -497.897858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.897858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.687238 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -131.681 Base-Backbone interact. energy: -1.251 local terms energy: -129.775448 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.644794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.644794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.829040 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.001 local terms energy: -175.714136 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -605.481530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.481530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.790668 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.003 local terms energy: -155.004724 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -596.592776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804928 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.003 local terms energy: -158.156308 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.164 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -595.972224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.130530 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.331 local terms energy: -162.981821 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -574.296990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.537844 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.002 local terms energy: -139.386895 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -47.972 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -573.244197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327349 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.002 local terms energy: -151.283942 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -557.570983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.570983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101872 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.042 local terms energy: -148.466175 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -561.746482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.746482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.871273 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.001 local terms energy: -158.961581 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.142 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -554.908790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.908790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149741 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.003 local terms energy: -134.479481 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -502.614034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.614034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.229284 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.959 local terms energy: -134.232900 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -39.355 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -614.039750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.039750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.143216 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.001 local terms energy: -172.059864 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.865 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -607.599258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.599258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.930220 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.001 local terms energy: -167.256900 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -606.845670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.845670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.947701 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -173.556 Base-Backbone interact. energy: -0.002 local terms energy: -164.549777 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -588.657523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.657523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220813 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.122 local terms energy: -158.672828 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -582.385242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308205 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.005 local terms energy: -155.114641 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -572.270896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.390383 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.076 local terms energy: -142.842487 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -568.616180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105851 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.007 local terms energy: -149.006195 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -47.543 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -557.528507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.528507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.005789 (E_RNA) where: Base-Base interactions energy: -402.245 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.000 local terms energy: -155.760311 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -45.969 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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -558.794847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.794847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.103605 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.004 local terms energy: -142.589771 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -488.498384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.498384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.641982 (E_RNA) where: Base-Base interactions energy: -370.819 where: short stacking energy: -136.376 Base-Backbone interact. energy: -0.612 local terms energy: -118.210941 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -622.805195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.805195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.035951 (E_RNA) where: Base-Base interactions energy: -447.847 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.001 local terms energy: -175.187890 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -601.052216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.052216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.551074 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.212 local terms energy: -172.706630 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -605.048085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.258421 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.001 local terms energy: -161.263231 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.947 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -596.736120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056295 (E_RNA) where: Base-Base interactions energy: -431.897 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.001 local terms energy: -165.158173 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -586.455511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.455511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795484 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.007 local terms energy: -154.921694 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -572.644901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.110399 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.003 local terms energy: -155.967215 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -47.322 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: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -568.402149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.402149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646215 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.005 local terms energy: -142.392623 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -565.893951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.893951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219162 (E_RNA) where: Base-Base interactions energy: -423.024 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.243 local terms energy: -142.952785 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -552.503640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.503640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125803 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.024 local terms energy: -142.562616 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.894 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -476.274184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.274184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.094908 (E_RNA) where: Base-Base interactions energy: -352.146 where: short stacking energy: -134.007 Base-Backbone interact. energy: -1.899 local terms energy: -124.049900 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.316659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.583892 (E_RNA) where: Base-Base interactions energy: -449.663 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.001 local terms energy: -157.920759 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -609.437747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.437747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.626652 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.001 local terms energy: -166.989028 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.362 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: 214 Temperature: 1.000000 Total energy: -590.385819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676276 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.001 local terms energy: -162.451457 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -595.273768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.273768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651661 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.007 local terms energy: -157.700232 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.777 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -588.203759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.696940 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.052 local terms energy: -156.250139 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -576.689588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026393 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.041 local terms energy: -146.809272 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -553.085660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.228678 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.212 local terms energy: -131.985824 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -49.222 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -554.836821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.089156 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.002 local terms energy: -140.236544 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -550.842611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.842611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.177740 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.066 local terms energy: -136.422986 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -493.806951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.806951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.373067 (E_RNA) where: Base-Base interactions energy: -370.329 where: short stacking energy: -137.104 Base-Backbone interact. energy: 0.517 local terms energy: -124.561531 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.864493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.864493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.047390 (E_RNA) where: Base-Base interactions energy: -445.405 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.001 local terms energy: -161.641655 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -606.538363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.824357 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.001 local terms energy: -169.365233 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -51.054 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -597.059301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.059301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.553151 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.002 local terms energy: -159.022507 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -594.442650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636164 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.000 local terms energy: -154.601506 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -585.111243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179919 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -152.682775 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -574.316529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.316529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445541 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.000 local terms energy: -144.528177 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.529 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -575.963400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162390 (E_RNA) where: Base-Base interactions energy: -428.128 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.001 local terms energy: -148.033938 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.133 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -565.277141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.604296 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.004 local terms energy: -155.232162 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -548.220119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903651 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.140 local terms energy: -135.677246 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -487.256821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.256821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.986549 (E_RNA) where: Base-Base interactions energy: -364.168 where: short stacking energy: -131.954 Base-Backbone interact. energy: -1.582 local terms energy: -125.236527 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -610.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.935212 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.003 local terms energy: -168.284393 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.358319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.358319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515780 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.156 local terms energy: -162.861867 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.088 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -592.628329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665080 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.001 local terms energy: -160.092645 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -589.685628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.685628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.937288 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.002 local terms energy: -163.758163 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -580.633835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.950776 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.008 local terms energy: -149.978282 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -579.547834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.963004 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.009 local terms energy: -151.168825 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -569.460280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.460280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.180364 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.004 local terms energy: -152.617927 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -575.981074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326737 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.289 local terms energy: -157.026066 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -47.678 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -558.217308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.217308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783357 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.010 local terms energy: -144.797342 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -501.309095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.309095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685625 (E_RNA) where: Base-Base interactions energy: -363.155 where: short stacking energy: -125.763 Base-Backbone interact. energy: -1.735 local terms energy: -137.796430 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -603.686987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.686987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.008709 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.001 local terms energy: -161.544552 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.308 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -603.912532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.126706 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -175.737 Base-Backbone interact. energy: -0.004 local terms energy: -158.142696 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.232 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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.208022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530726 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.002 local terms energy: -158.731226 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -588.610264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280667 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.005 local terms energy: -165.032882 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -582.727698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978590 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.168 local terms energy: -153.942200 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -566.637615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325279 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.001 local terms energy: -142.587396 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -572.723487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127427 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.001 local terms energy: -151.247529 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -553.414202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.414202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.121666 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.001 local terms energy: -138.564384 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -552.851538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.296214 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.007 local terms energy: -142.295603 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -479.932844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.932844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.844618 (E_RNA) where: Base-Base interactions energy: -353.486 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.371 local terms energy: -126.987476 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -612.044850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.044850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.305831 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.001 local terms energy: -167.045479 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -605.719643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848280 (E_RNA) where: Base-Base interactions energy: -451.823 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.001 local terms energy: -154.023935 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -604.054991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.196667 (E_RNA) where: Base-Base interactions energy: -449.698 where: short stacking energy: -175.853 Base-Backbone interact. energy: -0.002 local terms energy: -154.497266 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -595.557736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784154 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.003 local terms energy: -158.379384 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -581.346755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537898 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.019 local terms energy: -161.149531 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -579.990343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291126 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.293 local terms energy: -151.594467 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -51.147 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -569.754467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.466111 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.003 local terms energy: -156.554269 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -555.984607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.569840 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.412 local terms energy: -147.334204 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -551.664098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.664098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.004369 (E_RNA) where: Base-Base interactions energy: -401.472 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.323 local terms energy: -150.437032 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -489.981434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.981434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.449957 (E_RNA) where: Base-Base interactions energy: -363.833 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.890 local terms energy: -125.726997 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -609.744912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.744912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929004 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.002 local terms energy: -170.235603 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.522 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: 219 Temperature: 0.950000 Total energy: -599.437155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542255 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.003 local terms energy: -166.130638 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.984 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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -599.192042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457420 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.002 local terms energy: -162.564394 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.496 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -580.048988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.193719 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -154.061804 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -585.989957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.074153 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.045 local terms energy: -152.926121 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -578.687710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688846 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.001 local terms energy: -150.049157 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.600 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -571.330049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222540 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.007 local terms energy: -144.665468 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -561.143072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.143072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642770 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.281 local terms energy: -150.077572 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -558.927684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.104930 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.044 local terms energy: -141.959596 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -480.834718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.834718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.380911 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -127.409 Base-Backbone interact. energy: 1.746 local terms energy: -117.845745 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -612.418439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.418439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.531004 (E_RNA) where: Base-Base interactions energy: -449.943 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.002 local terms energy: -162.585671 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -601.657270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828745 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.000 local terms energy: -164.084845 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -586.725813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.725813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186018 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.001 local terms energy: -152.278699 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -583.722939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.923824 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.011 local terms energy: -158.028145 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.231 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -585.542211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.542211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929740 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.001 local terms energy: -154.368084 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.250 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -576.685984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790392 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.002 local terms energy: -147.825464 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -582.797682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.797682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133343 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.010 local terms energy: -150.054243 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.387 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -549.806503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116490 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.011 local terms energy: -146.405441 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -564.757806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.976687 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.001 local terms energy: -148.902832 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.898 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -454.942462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.942462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.888653 (E_RNA) where: Base-Base interactions energy: -344.513 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.898 local terms energy: -110.478487 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -601.149311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.149311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.415391 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.313 local terms energy: -156.473979 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -48.671 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -599.818191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.143360 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.000 local terms energy: -162.517225 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -600.851560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.092823 (E_RNA) where: Base-Base interactions energy: -432.115 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.001 local terms energy: -168.977436 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.120 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -585.425001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.425001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.584878 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.007 local terms energy: -149.729014 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -578.603322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865988 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.001 local terms energy: -154.019485 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -49.326 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -576.471770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.270942 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.003 local terms energy: -151.165225 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -562.995074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153083 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.000 local terms energy: -152.763591 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -47.447 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -561.025644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.752406 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.126 local terms energy: -148.830483 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -545.112342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.112342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.876086 (E_RNA) where: Base-Base interactions energy: -400.778 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.002 local terms energy: -145.096262 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -506.369188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.369188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.698603 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -138.853 Base-Backbone interact. energy: -0.043 local terms energy: -128.287247 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -37.988 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: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -610.924905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.924905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.165478 (E_RNA) where: Base-Base interactions energy: -443.853 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -167.311220 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -605.773912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945873 (E_RNA) where: Base-Base interactions energy: -445.954 where: short stacking energy: -175.743 Base-Backbone interact. energy: -0.003 local terms energy: -159.988222 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -599.162218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.162218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376082 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.002 local terms energy: -162.002721 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -591.988026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.988026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314457 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.000 local terms energy: -156.888877 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -583.086398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.086398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.350011 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.156 local terms energy: -151.135509 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -582.672503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.021598 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.000 local terms energy: -160.517430 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.438 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -574.192034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.192034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451762 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.001 local terms energy: -146.549839 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.811 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -557.530391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.530391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.680751 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.000 local terms energy: -139.385842 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -535.094525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.094525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.286444 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.576 local terms energy: -120.060615 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -44.890 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -501.549468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.549468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975471 (E_RNA) where: Base-Base interactions energy: -383.378 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.664 local terms energy: -117.933649 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -38.286 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: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -601.914666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.062027 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.041 local terms energy: -160.844858 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -593.660810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880681 (E_RNA) where: Base-Base interactions energy: -443.490 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.001 local terms energy: -150.389066 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.594 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: 223 Temperature: 1.000000 Total energy: -594.390174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.390174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010404 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -165.797044 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.236 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -590.215450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335034 (E_RNA) where: Base-Base interactions energy: -425.958 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.630 local terms energy: -163.747071 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.768 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -581.063279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157490 (E_RNA) where: Base-Base interactions energy: -426.209 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.123 local terms energy: -154.824824 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.595 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -573.311530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.994761 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.002 local terms energy: -151.183836 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -571.434924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640735 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.013 local terms energy: -145.868620 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -50.623 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -570.344544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.344544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914329 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.002 local terms energy: -146.497957 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -560.905303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.905303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.602446 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.003 local terms energy: -146.237984 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -496.483131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.483131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.326668 (E_RNA) where: Base-Base interactions energy: -363.752 where: short stacking energy: -132.361 Base-Backbone interact. energy: 2.167 local terms energy: -135.742040 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -612.775362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.775362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.105591 (E_RNA) where: Base-Base interactions energy: -453.252 where: short stacking energy: -177.977 Base-Backbone interact. energy: -0.002 local terms energy: -159.851926 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.219852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.219852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388303 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.014 local terms energy: -160.495229 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -596.694088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849624 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.126 local terms energy: -158.019292 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -590.696574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.850468 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.001 local terms energy: -159.954394 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -50.151 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -582.829842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.201872 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.001 local terms energy: -154.555029 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -571.933651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156211 (E_RNA) where: Base-Base interactions energy: -421.808 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.001 local terms energy: -150.347773 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -574.138643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337534 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.001 local terms energy: -149.721574 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -47.815 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: 224 Temperature: 1.250000 Total energy: -580.698332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945901 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.006 local terms energy: -152.953823 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.121 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: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -564.561045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394837 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.002 local terms energy: -138.045062 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -492.215074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.019846 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -134.343 Base-Backbone interact. energy: 0.938 local terms energy: -128.280228 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -602.655729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977874 (E_RNA) where: Base-Base interactions energy: -443.854 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.001 local terms energy: -159.123444 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.114 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -606.175605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.175605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676961 (E_RNA) where: Base-Base interactions energy: -447.679 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.002 local terms energy: -160.247592 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -596.589072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850552 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.002 local terms energy: -156.349704 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -50.398 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -588.203315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.243250 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.015 local terms energy: -159.712168 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -52.015 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: 225 Temperature: 1.100000 Total energy: -585.734887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943008 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.046 local terms energy: -150.652096 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.942 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -575.022477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141243 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.007 local terms energy: -146.639962 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -574.148850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482221 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.239 local terms energy: -143.975146 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -560.210292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607004 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.001 local terms energy: -152.031798 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -51.066 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -554.663343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.982844 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.001 local terms energy: -138.663428 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -48.673 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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -484.354448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.354448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.467296 (E_RNA) where: Base-Base interactions energy: -360.198 where: short stacking energy: -131.445 Base-Backbone interact. energy: 0.990 local terms energy: -126.259793 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -606.489635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.489635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906288 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.001 local terms energy: -161.109757 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.417 (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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -606.784273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.960316 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -175.883 Base-Backbone interact. energy: -0.003 local terms energy: -160.545518 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -51.282 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -599.435827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593231 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.004 local terms energy: -164.246238 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -51.823 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: 226 Temperature: 1.050000 Total energy: -572.942765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399614 (E_RNA) where: Base-Base interactions energy: -416.123 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.011 local terms energy: -157.266096 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -585.942937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192310 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.000 local terms energy: -148.933302 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -573.949600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.949600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170720 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.131 local terms energy: -150.857235 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -569.703991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.703991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023831 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.001 local terms energy: -144.192523 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -49.015 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: 226 Temperature: 1.250000 Total energy: -551.312987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.225203 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.395 local terms energy: -137.651145 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -554.781765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237790 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.005 local terms energy: -146.427708 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -496.227020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.227020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.861215 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -134.080 Base-Backbone interact. energy: 0.322 local terms energy: -131.876782 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -612.389363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.389363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.607087 (E_RNA) where: Base-Base interactions energy: -445.722 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.001 local terms energy: -167.793040 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -597.094829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348372 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.050 local terms energy: -162.507040 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -594.605615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.605615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.897578 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.000 local terms energy: -168.250589 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -588.348175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.707388 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.002 local terms energy: -152.024179 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -570.092585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289899 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.006 local terms energy: -157.311702 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -46.970 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -569.619518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.619518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785934 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.001 local terms energy: -150.083135 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.625 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: 227 Temperature: 1.200000 Total energy: -564.793883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117101 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.006 local terms energy: -143.325220 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.989 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -575.523279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.523279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687559 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.122 local terms energy: -153.088602 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.877 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: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -553.770526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900496 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.005 local terms energy: -146.465836 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -46.049 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -473.120955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.120955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.716484 (E_RNA) where: Base-Base interactions energy: -360.703 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.294 local terms energy: -115.719948 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -612.682516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.682516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732795 (E_RNA) where: Base-Base interactions energy: -453.235 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.007 local terms energy: -159.490715 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.131 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: 228 Temperature: 0.950000 Total energy: -593.535970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.535970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.045001 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -175.930 Base-Backbone interact. energy: -0.003 local terms energy: -154.087940 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -48.508 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: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -603.373479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.768851 (E_RNA) where: Base-Base interactions energy: -434.715 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.002 local terms energy: -169.451547 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -599.442050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.442050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874098 (E_RNA) where: Base-Base interactions energy: -445.154 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.000 local terms energy: -154.719528 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.804 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -586.150955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498590 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.004 local terms energy: -161.358196 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -568.231237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.231237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.697849 (E_RNA) where: Base-Base interactions energy: -409.931 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.000 local terms energy: -158.766497 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -561.702713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.707534 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.002 local terms energy: -159.546761 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -566.669718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242067 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.281 local terms energy: -150.381340 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -554.748146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.748146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.393963 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.336 local terms energy: -143.494580 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.721 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: 228 Temperature: 1.350000 Total energy: -492.354329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.354329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.219323 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -133.966 Base-Backbone interact. energy: -0.453 local terms energy: -122.643553 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 2.865 (S_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: 229 Temperature: 0.900000 Total energy: -607.567727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.567727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.851728 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.240 local terms energy: -163.751980 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -605.323698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.323698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535475 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.017 local terms energy: -167.461611 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -595.382451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.676985 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.006 local terms energy: -164.082543 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -598.734175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920997 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.004 local terms energy: -164.968274 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.730 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -583.884899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.884899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.299006 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.001 local terms energy: -151.782193 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.474 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -573.829132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.936251 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.001 local terms energy: -153.162985 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -47.376 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -574.547162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.802813 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.003 local terms energy: -153.322249 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.514 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -563.320535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462982 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -157.278 Base-Backbone interact. energy: 0.138 local terms energy: -144.399920 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.142 (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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -552.072725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.072725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305311 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.002 local terms energy: -141.303442 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -47.464 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -502.151770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.151770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.742079 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -138.197 Base-Backbone interact. energy: 2.935 local terms energy: -129.348444 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -38.443 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -601.395431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.762765 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.014 local terms energy: -160.289380 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -51.989 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: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -600.589613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937600 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.001 local terms energy: -170.543332 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -598.462498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.462498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849123 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.002 local terms energy: -168.330667 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -52.360 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -584.097377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.097377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283415 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.000 local terms energy: -151.437370 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -590.966305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185986 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.044 local terms energy: -155.238552 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -575.083386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523723 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.003 local terms energy: -145.955091 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -572.745105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.745105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229622 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.006 local terms energy: -147.799211 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -561.211535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.211535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492213 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.042 local terms energy: -145.817146 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -502.917389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.917389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.256226 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -139.025 Base-Backbone interact. energy: -1.176 local terms energy: -124.508707 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -37.824 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -548.408577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.408577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860844 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.002 local terms energy: -149.780605 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -608.065790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.065790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352488 (E_RNA) where: Base-Base interactions energy: -443.519 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.001 local terms energy: -164.832337 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.375 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: 231 Temperature: 0.950000 Total energy: -610.230167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.230167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.401050 (E_RNA) where: Base-Base interactions energy: -445.653 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.000 local terms energy: -164.747757 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -591.811607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123045 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.239 local terms energy: -153.611780 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -586.813008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.813008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.149514 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.005 local terms energy: -155.472438 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.575845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.575845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883891 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.007 local terms energy: -148.661800 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.621 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: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -586.040761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178908 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.022 local terms energy: -159.474929 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -557.954359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536932 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.242 local terms energy: -140.757380 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -556.592236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.592236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.179278 (E_RNA) where: Base-Base interactions energy: -409.895 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.416 local terms energy: -147.793834 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -511.072847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.072847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.275078 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -131.661 Base-Backbone interact. energy: 0.675 local terms energy: -132.187615 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -37.183 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -526.236006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.236006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.739752 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -153.247 Base-Backbone interact. energy: -1.224 local terms energy: -131.018383 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 1.504 (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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -607.527310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.527310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.759088 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -178.314 Base-Backbone interact. energy: -0.043 local terms energy: -160.538482 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -597.980996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448189 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.043 local terms energy: -160.889297 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -599.332173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.332173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.540646 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.006 local terms energy: -162.556512 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -589.989867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098369 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.003 local terms energy: -161.955143 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -583.082508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.082508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545541 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.002 local terms energy: -154.485985 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -51.260 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -563.224755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.628083 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.041 local terms energy: -144.801942 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -556.100152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517864 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.002 local terms energy: -144.617663 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -551.844613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.844613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203210 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.001 local terms energy: -142.281081 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -48.503 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -551.336504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.728523 (E_RNA) where: Base-Base interactions energy: -406.371 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.001 local terms energy: -145.357120 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -45.728 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: 232 Temperature: 1.350000 Total energy: -491.563437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.546688 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -130.745 Base-Backbone interact. energy: 0.655 local terms energy: -124.394415 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -607.190861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.420580 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.009 local terms energy: -164.044528 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -597.387324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.387324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.455990 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.001 local terms energy: -162.749201 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -608.065605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.065605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.347050 (E_RNA) where: Base-Base interactions energy: -445.906 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.005 local terms energy: -164.345027 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -595.538860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603489 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.009 local terms energy: -159.487104 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -584.890019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.890019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547300 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.002 local terms energy: -154.850476 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.785 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -574.856725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.856725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213329 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.241 local terms energy: -150.284803 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -568.545163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.792741 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.002 local terms energy: -142.019806 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.001 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: 233 Temperature: 1.250000 Total energy: -558.966083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177485 (E_RNA) where: Base-Base interactions energy: -403.947 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.001 local terms energy: -155.230243 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.042 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: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -542.249030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.249030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.956807 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -160.102 Base-Backbone interact. energy: 0.196 local terms energy: -121.779850 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -47.609 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -495.218263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.218263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.120215 (E_RNA) where: Base-Base interactions energy: -368.304 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.365 local terms energy: -127.450957 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -38.989 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -604.436786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.436786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.574786 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.000 local terms energy: -157.198271 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.136 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -603.807626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.807626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032639 (E_RNA) where: Base-Base interactions energy: -442.483 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.000 local terms energy: -161.549171 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -52.387 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -596.332172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.332172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428127 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.008 local terms energy: -167.625624 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -595.339108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.042792 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.298 local terms energy: -164.420016 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -53.312 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -582.143037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665063 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.000 local terms energy: -153.877909 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -564.212746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.212746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.830909 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.001 local terms energy: -148.144076 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -568.709050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.709050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437172 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.001 local terms energy: -153.219026 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -570.974115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.099783 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.000 local terms energy: -143.373210 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -49.919 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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -544.595018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.595018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730289 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.001 local terms energy: -134.714845 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -45.275 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -503.698766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.698766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.987090 (E_RNA) where: Base-Base interactions energy: -372.427 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.262 local terms energy: -131.297850 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -604.857196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961127 (E_RNA) where: Base-Base interactions energy: -447.694 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.002 local terms energy: -157.265627 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -45.740 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -605.227492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474342 (E_RNA) where: Base-Base interactions energy: -443.350 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.003 local terms energy: -162.121345 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.784 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -596.333071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.333071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667582 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -163.271204 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.773216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.350909 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.042 local terms energy: -156.211269 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -592.176040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582498 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.001 local terms energy: -158.566072 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -579.708315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010167 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.006 local terms energy: -161.675844 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -559.869156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.130838 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.813 local terms energy: -138.266173 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -557.705761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.705761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967474 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.165 local terms energy: -146.717104 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -567.807683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.807683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001036 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.002 local terms energy: -138.353960 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -48.389 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -488.045811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.045811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.500486 (E_RNA) where: Base-Base interactions energy: -368.077 where: short stacking energy: -132.946 Base-Backbone interact. energy: 0.502 local terms energy: -122.925147 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -612.456608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.456608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.651421 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.005 local terms energy: -172.130150 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.195 (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: 236 Temperature: 0.950000 Total energy: -600.864356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172080 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.000 local terms energy: -161.505607 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -596.519641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810427 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.001 local terms energy: -160.330421 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.155 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -588.333439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.333439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540704 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.282 local terms energy: -149.054167 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.633 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -588.464621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578852 (E_RNA) where: Base-Base interactions energy: -434.058 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.002 local terms energy: -154.519269 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -581.013201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.013201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359959 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.001 local terms energy: -153.161659 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -551.483516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.483516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.821486 (E_RNA) where: Base-Base interactions energy: -401.602 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.002 local terms energy: -150.217494 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -557.765222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.765222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397060 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.001 local terms energy: -138.730432 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -46.041 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -562.482358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.685467 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.012 local terms energy: -138.533128 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -499.042349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.042349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.573283 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -139.507 Base-Backbone interact. energy: 0.486 local terms energy: -133.459319 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -606.548427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.835584 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.214 local terms energy: -162.583971 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -609.393331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.393331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.602797 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.000 local terms energy: -166.403947 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -593.909594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170689 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.003 local terms energy: -160.274676 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.696 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -600.851448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.951903 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.003 local terms energy: -166.007857 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -51.735 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -592.095265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.095265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119871 (E_RNA) where: Base-Base interactions energy: -444.291 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.004 local terms energy: -147.824796 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -562.566434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.893013 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.008 local terms energy: -138.229949 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -582.363453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868111 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.002 local terms energy: -154.980185 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -556.692668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.182760 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.041 local terms energy: -142.227676 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -557.490875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.490875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941028 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.003 local terms energy: -145.658864 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -49.810 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -494.009790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.009790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.776012 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -131.656 Base-Backbone interact. energy: 0.548 local terms energy: -130.252081 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -611.941171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.941171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.472835 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.000 local terms energy: -168.988323 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -52.397 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -618.342809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.342809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.630695 (E_RNA) where: Base-Base interactions energy: -454.734 where: short stacking energy: -177.917 Base-Backbone interact. energy: -0.002 local terms energy: -163.894462 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.350 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -604.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.510635 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.002 local terms energy: -168.795050 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -594.869481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084217 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.002 local terms energy: -156.725021 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -581.297004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.543278 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.041 local terms energy: -152.299801 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -569.843498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.980425 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.002 local terms energy: -152.728294 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -567.329920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.329920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628040 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.005 local terms energy: -146.199960 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -48.487 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: 238 Temperature: 1.250000 Total energy: -564.987203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.507812 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.478 local terms energy: -144.561702 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -49.945 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -558.943989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.943989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261460 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.285 local terms energy: -140.689664 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -50.533 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -498.686808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.686808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.314670 (E_RNA) where: Base-Base interactions energy: -384.498 where: short stacking energy: -142.568 Base-Backbone interact. energy: 8.481 local terms energy: -125.034084 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.920966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.920966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409776 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -179.558 Base-Backbone interact. energy: -0.000 local terms energy: -162.052042 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -600.024893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.024893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185434 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -175.550 Base-Backbone interact. energy: -0.001 local terms energy: -152.976772 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.021 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -588.735631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855453 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.001 local terms energy: -157.084089 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.233 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -588.662936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937765 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.007 local terms energy: -157.996577 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -581.558252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.558252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105131 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.000 local terms energy: -152.473145 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -573.573582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972158 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.001 local terms energy: -154.403682 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -569.425738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.425738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066324 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.001 local terms energy: -153.378972 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -557.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187773 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.004 local terms energy: -130.539537 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -572.019908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.019908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166027 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.189 local terms energy: -148.703779 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -49.580 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -482.265848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.265848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.601351 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -131.482 Base-Backbone interact. energy: 5.311 local terms energy: -131.875593 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -609.827040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.827040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.894525 (E_RNA) where: Base-Base interactions energy: -443.816 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.003 local terms energy: -166.075636 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -603.612784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767037 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.001 local terms energy: -161.730444 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.905 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: 240 Temperature: 1.000000 Total energy: -599.254118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533482 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.166 local terms energy: -165.324419 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -50.893 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -593.748860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.748860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.162326 (E_RNA) where: Base-Base interactions energy: -433.300 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.002 local terms energy: -160.860845 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.826 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -580.717312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049796 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.003 local terms energy: -150.207313 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.875 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -577.952774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473546 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -167.564 Base-Backbone interact. energy: 2.887 local terms energy: -150.772973 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -555.809248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354916 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.011 local terms energy: -145.820335 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -561.841116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058881 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -154.805 Base-Backbone interact. energy: 0.522 local terms energy: -151.387933 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -49.737 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -556.461740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262090 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.123 local terms energy: -134.839912 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -481.998196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.998196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.721074 (E_RNA) where: Base-Base interactions energy: -356.036 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.457 local terms energy: -130.141452 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -613.666055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.666055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.936454 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.002 local terms energy: -169.395675 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -600.674849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908422 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.000 local terms energy: -161.763788 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -600.509378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619973 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.042 local terms energy: -163.507420 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -584.571415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.751783 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -156.046960 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.688 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -584.276520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.737305 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.004 local terms energy: -157.967783 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -51.517 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -580.402073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.402073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919791 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.043 local terms energy: -158.755666 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -555.406502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927319 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.578 local terms energy: -142.008393 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -49.100 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: 241 Temperature: 1.250000 Total energy: -568.931500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.931500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573476 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.074 local terms energy: -152.847371 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -552.380338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.522686 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.082 local terms energy: -139.179406 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -485.629981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.629981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771988 (E_RNA) where: Base-Base interactions energy: -367.888 where: short stacking energy: -134.584 Base-Backbone interact. energy: 5.298 local terms energy: -126.182300 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 3.142 (S_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: 242 Temperature: 0.900000 Total energy: -608.851025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.851025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.978574 (E_RNA) where: Base-Base interactions energy: -443.085 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.576 local terms energy: -165.317490 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -52.650 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: 242 Temperature: 0.950000 Total energy: -602.894898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.894898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432964 (E_RNA) where: Base-Base interactions energy: -442.723 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.590 local terms energy: -160.120350 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -592.316023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797619 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.002 local terms energy: -159.841007 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -598.910689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243144 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.001 local terms energy: -161.720050 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -583.746304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.141039 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.239 local terms energy: -152.748080 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -45.199 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: 242 Temperature: 1.150000 Total energy: -574.472498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861241 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.004 local terms energy: -147.544941 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.721 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: 242 Temperature: 1.200000 Total energy: -560.774361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.774361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872985 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.042 local terms energy: -135.681140 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -46.845 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -563.510662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.510662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352325 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.289 local terms energy: -149.769797 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -548.295044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776344 (E_RNA) where: Base-Base interactions energy: -406.993 where: short stacking energy: -150.731 Base-Backbone interact. energy: 0.383 local terms energy: -142.166549 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -518.862673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.226753 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -140.830 Base-Backbone interact. energy: 1.931 local terms energy: -133.824598 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -603.090934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.167106 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.199 local terms energy: -161.239567 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -601.091641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202162 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.001 local terms energy: -161.543100 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -599.437710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893781 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.002 local terms energy: -157.695258 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.743 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -596.315487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527527 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.001 local terms energy: -158.466100 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -51.039 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: 243 Temperature: 1.100000 Total energy: -583.459668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.459668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500693 (E_RNA) where: Base-Base interactions energy: -426.916 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.000 local terms energy: -156.584549 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -575.641546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.641546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038737 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.001 local terms energy: -158.556637 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.509 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -556.670714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787872 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.008 local terms energy: -136.872104 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -47.403 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -558.413607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754599 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.001 local terms energy: -141.360516 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -47.859 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -548.253189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.253189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420009 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -153.609 Base-Backbone interact. energy: 1.146 local terms energy: -144.486734 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -497.615482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.615482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.169506 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -134.946 Base-Backbone interact. energy: 0.224 local terms energy: -137.703745 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -39.415 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.428839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.428839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549679 (E_RNA) where: Base-Base interactions energy: -446.393 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.001 local terms energy: -159.155959 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -601.958254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200045 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.000 local terms energy: -168.779826 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.855 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -604.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537124 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.004 local terms energy: -165.921950 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -594.229429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.430129 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.001 local terms energy: -153.053231 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.718 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: 244 Temperature: 1.100000 Total energy: -584.403519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668445 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.001 local terms energy: -155.699662 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -580.123541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.123541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549979 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.157 local terms energy: -151.646141 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -569.418152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982146 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.289 local terms energy: -150.201927 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -50.569 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: 244 Temperature: 1.250000 Total energy: -552.842335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.302471 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.246 local terms energy: -142.650347 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -48.807 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -544.855913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.855913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.490299 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.149 local terms energy: -139.977216 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -500.406801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.406801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116471 (E_RNA) where: Base-Base interactions energy: -365.194 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.716 local terms energy: -136.965260 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -610.353491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.760679 (E_RNA) where: Base-Base interactions energy: -452.392 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.122 local terms energy: -158.246892 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -599.185168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.185168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264749 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.002 local terms energy: -160.202976 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.625 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -606.635383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.735153 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.003 local terms energy: -162.801305 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.056 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -592.749153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055322 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.000 local terms energy: -161.619996 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -593.606787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.825399 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.002 local terms energy: -160.633205 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.747 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: 245 Temperature: 1.150000 Total energy: -572.284159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.284159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.063826 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.004 local terms energy: -149.517114 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -577.920284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.056707 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.003 local terms energy: -154.036150 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -50.437 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -560.709992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.709992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890396 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.010 local terms energy: -140.531333 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.334 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -555.018152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237465 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.001 local terms energy: -134.543192 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.920 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -471.361630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.361630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.074446 (E_RNA) where: Base-Base interactions energy: -362.799 where: short stacking energy: -131.033 Base-Backbone interact. energy: 3.579 local terms energy: -112.854403 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -608.448815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.448815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.634837 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.027 local terms energy: -163.753403 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -49.648 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: 246 Temperature: 0.950000 Total energy: -603.333352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.333352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428496 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.001 local terms energy: -165.742961 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -51.785 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -611.038346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.038346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.371854 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.000 local terms energy: -170.949322 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -582.600581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.600581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.009024 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.142922 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -586.581577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.581577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728947 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.043 local terms energy: -159.145006 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.802 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -575.399068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.640186 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.002 local terms energy: -149.440509 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -45.935 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -577.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754695 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.000 local terms energy: -152.059254 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -564.252067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404246 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.003 local terms energy: -132.223315 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -5.231 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -48.834 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -548.500770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.355655 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.292 local terms energy: -134.107438 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -474.616149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.616149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.418887 (E_RNA) where: Base-Base interactions energy: -355.407 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.211 local terms energy: -122.801309 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 3.803 (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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -604.353630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.672997 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.002 local terms energy: -162.284873 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -51.253 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -602.900340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993729 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.156 local terms energy: -163.559355 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.695 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -601.084229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283652 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.001 local terms energy: -162.612252 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.005 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: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -604.301266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.301266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535499 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.001 local terms energy: -157.771850 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -573.616822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.616822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822699 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.432 local terms energy: -150.316798 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -583.042862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.042862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330504 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.281 local terms energy: -152.181122 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -51.314 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -565.529841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.529841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622178 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.001 local terms energy: -156.360756 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -558.376737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.376737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341498 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.015 local terms energy: -149.379685 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -537.248029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.248029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.022480 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.013 local terms energy: -139.640366 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -461.027815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.027815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.754860 (E_RNA) where: Base-Base interactions energy: -338.991 where: short stacking energy: -124.389 Base-Backbone interact. energy: -1.279 local terms energy: -122.484829 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.195286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.481847 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.001 local terms energy: -166.582447 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -52.157 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -599.250320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678610 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.002 local terms energy: -164.003019 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -591.410614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.410614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522547 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.002 local terms energy: -156.418320 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.449 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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -591.659586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.659586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783899 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.001 local terms energy: -158.825041 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.733 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -574.356691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.779048 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.003 local terms energy: -157.096525 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.184 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -578.597008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074146 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.031 local terms energy: -154.659023 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -577.101244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214709 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.011 local terms energy: -147.785426 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -557.810779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.810779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.110980 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.002 local terms energy: -136.376002 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -545.436414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.436414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755532 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.002 local terms energy: -130.348949 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.647 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: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -479.969958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.969958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.681311 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.843 local terms energy: -108.869044 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.038825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125854 (E_RNA) where: Base-Base interactions energy: -443.778 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.001 local terms energy: -164.346443 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -49.971 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -593.119648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484952 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.002 local terms energy: -164.589282 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -591.934974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.934974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065492 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.219 local terms energy: -154.659737 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.816 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -580.364711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870686 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.239 local terms energy: -154.930804 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.194 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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.578864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159339 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.001 local terms energy: -159.314405 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -582.104712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.104712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357295 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.002 local terms energy: -161.008867 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -558.941088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283561 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.100 local terms energy: -146.270258 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -558.638856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.638856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.786966 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.044 local terms energy: -147.214717 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.137 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -537.856262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.083377 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.010 local terms energy: -134.470445 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -45.108 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -484.338150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.338150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.051927 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.818 local terms energy: -119.078581 where: bonds (distance) C4'-P energy: -9.285 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -607.837478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880966 (E_RNA) where: Base-Base interactions energy: -452.304 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.002 local terms energy: -155.575601 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -52.217 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: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -601.310698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544372 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.049 local terms energy: -156.301077 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -588.943364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189743 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.000 local terms energy: -159.798236 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -49.171 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -588.230574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491654 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.002 local terms energy: -159.922953 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.205264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.766226 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.000 local terms energy: -155.915810 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -48.633 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -568.098924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.307871 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.002 local terms energy: -148.027392 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -572.003888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.003888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.384386 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.008 local terms energy: -156.172485 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.755 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -562.764190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.764190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361572 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.079 local terms energy: -143.654204 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -532.290500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.290500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.491714 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.001 local terms energy: -133.840323 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -487.388332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.388332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.775368 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -134.654 Base-Backbone interact. energy: -0.633 local terms energy: -136.335123 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -610.891801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.891801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.079292 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.001 local terms energy: -174.113027 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -611.312217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.312217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.428902 (E_RNA) where: Base-Base interactions energy: -445.134 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.001 local terms energy: -166.294246 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -595.409659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556680 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.016 local terms energy: -163.778219 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.948 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -585.092474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.267501 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -162.913 Base-Backbone interact. energy: 0.900 local terms energy: -153.677556 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -574.164071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555279 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.280 local terms energy: -144.673115 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -570.000547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287608 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.001 local terms energy: -157.247476 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -568.088114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.088114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.276845 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -148.838163 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.808 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -541.725223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.725223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.046735 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.175 local terms energy: -134.326929 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -566.112782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376965 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.268 local terms energy: -143.592188 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -50.387 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -452.184584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.184584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.347108 (E_RNA) where: Base-Base interactions energy: -350.027 where: short stacking energy: -128.867 Base-Backbone interact. energy: -0.567 local terms energy: -104.753537 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -615.792273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.792273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.137589 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.006 local terms energy: -168.113311 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -609.329612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.329612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.432764 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.568 local terms energy: -164.690002 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -588.732807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.732807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885674 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.004 local terms energy: -155.871821 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.756 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: 252 Temperature: 1.050000 Total energy: -584.947812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.983919 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -167.439 Base-Backbone interact. energy: 0.035 local terms energy: -147.262542 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.982 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -564.428468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.726378 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.240 local terms energy: -140.191030 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -46.941 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -577.166685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338825 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.126 local terms energy: -149.684272 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.540 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: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -566.135946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440488 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.003 local terms energy: -153.623681 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -548.480364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782590 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.003 local terms energy: -140.160020 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -48.979 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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -544.750890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.750890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.577405 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.011 local terms energy: -145.966002 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -475.922019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.922019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.370330 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -136.624 Base-Backbone interact. energy: -1.045 local terms energy: -129.781096 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -603.096640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.096640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194900 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.223093 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -52.343 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -594.199832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.199832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222725 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -167.946 Base-Backbone interact. energy: 0.916 local terms energy: -151.010504 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.099 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -593.118831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.118831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561040 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.439 local terms energy: -154.185890 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -556.055817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386959 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.050 local terms energy: -144.702983 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -45.553 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: 253 Temperature: 1.100000 Total energy: -579.796016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.143528 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.041 local terms energy: -155.344934 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -580.258715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.258715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.510679 (E_RNA) where: Base-Base interactions energy: -415.915 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -164.595183 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -571.644181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.644181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262674 (E_RNA) where: Base-Base interactions energy: -424.010 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.004 local terms energy: -148.248876 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -50.317 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: 253 Temperature: 1.250000 Total energy: -549.956782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312755 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.004 local terms energy: -134.436158 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -48.215 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: 253 Temperature: 1.300000 Total energy: -555.394653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.667681 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.163 local terms energy: -142.827381 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.312 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -496.400014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.400014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.630539 (E_RNA) where: Base-Base interactions energy: -370.020 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.175 local terms energy: -131.435898 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -612.218556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.218556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.673044 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.000 local terms energy: -167.291898 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -592.974372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292698 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -167.145 Base-Backbone interact. energy: 0.032 local terms energy: -157.976225 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -47.546 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: 254 Temperature: 1.000000 Total energy: -593.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859154 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.239 local terms energy: -158.030991 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.434 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -570.677695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.677695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971224 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.009 local terms energy: -144.142041 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -586.093236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381221 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -152.117211 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.966 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -577.756000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.756000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913028 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.001 local terms energy: -158.991863 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -571.579828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.579828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051848 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -152.147723 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.844 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -566.160733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577463 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.004 local terms energy: -140.126027 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -486.080288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.080288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.239604 (E_RNA) where: Base-Base interactions energy: -361.329 where: short stacking energy: -142.160 Base-Backbone interact. energy: 2.995 local terms energy: -130.670254 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -541.648166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.648166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.959359 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.008 local terms energy: -140.656366 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -48.066 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -609.687145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871185 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.123 local terms energy: -169.541893 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -52.809 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -599.768977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.996392 (E_RNA) where: Base-Base interactions energy: -429.559 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.122 local terms energy: -170.315882 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.578 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: 255 Temperature: 1.000000 Total energy: -586.640957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880420 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.026 local terms energy: -162.435915 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -589.305902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.305902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508394 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.002 local terms energy: -153.844289 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -575.851000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.851000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.122398 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.007 local terms energy: -155.134569 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -584.382314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602856 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.002 local terms energy: -147.544750 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -47.372 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -559.474270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.474270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.299944 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.239 local terms energy: -162.658733 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -557.833600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115979 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.001 local terms energy: -136.805324 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -498.036445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.627441 (E_RNA) where: Base-Base interactions energy: -367.724 where: short stacking energy: -132.241 Base-Backbone interact. energy: -1.375 local terms energy: -129.528424 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -536.116209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.116209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743153 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.213 local terms energy: -116.785095 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -612.977254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.977254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.009683 (E_RNA) where: Base-Base interactions energy: -450.769 where: short stacking energy: -178.695 Base-Backbone interact. energy: -0.291 local terms energy: -162.083293 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -594.096321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.096321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.220747 (E_RNA) where: Base-Base interactions energy: -442.312 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.123 local terms energy: -151.785964 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.033 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: 256 Temperature: 1.000000 Total energy: -588.500695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849712 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.000 local terms energy: -161.702147 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.084 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -586.305989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.305989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451447 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.042 local terms energy: -157.728329 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -584.764977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246132 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.007 local terms energy: -150.796227 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -568.919414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.919414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099994 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.002 local terms energy: -144.893002 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -48.660 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -565.313375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.898199 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.332 local terms energy: -142.974933 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -48.980 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: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -566.447885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.447885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595882 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.004 local terms energy: -135.236707 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -533.669422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.106944 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.051 local terms energy: -133.337702 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -485.695437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.695437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.451132 (E_RNA) where: Base-Base interactions energy: -355.964 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.133 local terms energy: -130.420813 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -603.092378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.092378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329424 (E_RNA) where: Base-Base interactions energy: -442.475 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.001 local terms energy: -161.224068 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -605.620229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.711832 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.002 local terms energy: -169.210519 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.307 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: 257 Temperature: 1.000000 Total energy: -599.544862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.544862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771548 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.001 local terms energy: -166.890966 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -585.153765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.153765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.509655 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.005 local terms energy: -156.130173 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.269 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -577.367441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516992 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.038 local terms energy: -154.418590 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -559.191683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772736 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.008 local terms energy: -145.256917 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -583.734723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.100928 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.000 local terms energy: -149.471316 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -536.328810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.328810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.552350 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.008 local terms energy: -127.876972 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -42.815 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -551.111440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.111440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344128 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.036 local terms energy: -147.647735 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -47.425 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -474.057487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.388766 (E_RNA) where: Base-Base interactions energy: -357.869 where: short stacking energy: -128.573 Base-Backbone interact. energy: 1.528 local terms energy: -119.047339 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -604.133550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.361556 (E_RNA) where: Base-Base interactions energy: -449.093 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.001 local terms energy: -155.268430 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -604.629357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.629357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.097841 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.000 local terms energy: -158.761024 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -587.700088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.155675 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.001 local terms energy: -157.662409 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.301 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -597.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108277 (E_RNA) where: Base-Base interactions energy: -445.961 where: short stacking energy: -177.326 Base-Backbone interact. energy: -0.002 local terms energy: -151.144913 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -48.611 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -576.042487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.267480 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -162.995 Base-Backbone interact. energy: 2.362 local terms energy: -152.914590 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.965 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -573.327298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.327298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838458 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.010 local terms energy: -146.632695 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -591.380644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.380644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869590 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.001 local terms energy: -162.828824 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.519 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -523.897603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.897603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.591939 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.007 local terms energy: -134.615828 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -557.283501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587701 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.047 local terms energy: -145.831742 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -468.214799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.214799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.104154 (E_RNA) where: Base-Base interactions energy: -349.882 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.915 local terms energy: -122.306620 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 4.889 (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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -612.746356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.746356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931207 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.001 local terms energy: -166.815441 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -50.198 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -610.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409404 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.042 local terms energy: -165.030812 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.734 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: 259 Temperature: 1.000000 Total energy: -589.373471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633922 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.043 local terms energy: -149.669152 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -588.432552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.382356 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.000 local terms energy: -163.640027 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -574.459351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760532 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.038 local terms energy: -147.110716 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -580.358282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.635016 (E_RNA) where: Base-Base interactions energy: -439.301 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.004 local terms energy: -141.329824 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -50.461 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -572.901845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263981 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.003 local terms energy: -145.091834 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -556.775903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.293265 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.280 local terms energy: -147.700085 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -542.644765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.644765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.090400 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.022 local terms energy: -128.742035 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -477.087818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.087818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171852 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -123.883 Base-Backbone interact. energy: 3.770 local terms energy: -125.293024 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.030596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.030596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279497 (E_RNA) where: Base-Base interactions energy: -434.418 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.003 local terms energy: -170.858257 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -51.249 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -592.216907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.216907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342622 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.001 local terms energy: -153.800194 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -47.228 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -593.518547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625887 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.001 local terms energy: -159.878607 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -591.180206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555895 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.042 local terms energy: -158.454325 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -585.696288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.987090 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.000 local terms energy: -152.815821 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -579.008423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324937 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.298 local terms energy: -158.669773 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -571.394582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571228 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.022 local terms energy: -153.314124 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.100 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: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -561.672829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.794623 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.005 local terms energy: -136.828815 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.555 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -539.483950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.483950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.054036 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.241 local terms energy: -134.145419 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -479.763487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.763487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.935538 (E_RNA) where: Base-Base interactions energy: -360.189 where: short stacking energy: -129.614 Base-Backbone interact. energy: 1.901 local terms energy: -122.847341 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -612.944442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.944442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.022341 (E_RNA) where: Base-Base interactions energy: -450.205 where: short stacking energy: -175.523 Base-Backbone interact. energy: -0.002 local terms energy: -162.814836 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.195 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -599.751852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.751852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983441 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.022 local terms energy: -168.098485 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -605.544447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.544447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619025 (E_RNA) where: Base-Base interactions energy: -439.419 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.002 local terms energy: -166.197338 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -585.180001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395763 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -159.682912 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -582.796899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.028636 (E_RNA) where: Base-Base interactions energy: -430.955 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.005 local terms energy: -152.068027 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.747 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -577.093244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.093244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.498710 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -161.767 Base-Backbone interact. energy: 0.028 local terms energy: -154.216074 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -44.689 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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -570.182325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.182325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.889509 (E_RNA) where: Base-Base interactions energy: -417.308 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.001 local terms energy: -153.581220 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -565.940915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220149 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.002 local terms energy: -144.089294 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -548.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.973713 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.580 local terms energy: -138.009343 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -46.509 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -474.954071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.954071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007880 (E_RNA) where: Base-Base interactions energy: -347.033 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.025 local terms energy: -128.999553 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -609.140646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.140646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.203907 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.001 local terms energy: -163.830653 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -604.088828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.187469 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.001 local terms energy: -166.013450 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -51.021 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: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -591.785206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.142262 (E_RNA) where: Base-Base interactions energy: -434.717 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.001 local terms energy: -157.424475 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -587.131990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668452 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.001 local terms energy: -151.134010 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.690031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.069920 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.144 local terms energy: -152.973788 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -48.047 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -579.679347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964794 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.176 local terms energy: -157.984169 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -52.412 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -557.140912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.140912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440466 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.066 local terms energy: -147.385633 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.339 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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -568.737223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.737223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090845 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.001 local terms energy: -156.613832 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -491.141789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.141789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.651842 (E_RNA) where: Base-Base interactions energy: -374.171 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.452 local terms energy: -121.116658 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -555.498306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.003572 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.333 local terms energy: -141.026604 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -46.578 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -614.826267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.826267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.131361 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.000 local terms energy: -175.693968 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -604.989858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.989858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.193842 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.125 local terms energy: -162.367231 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -594.749719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.749719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.815295 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.414 local terms energy: -158.148442 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -584.578313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966439 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.061 local terms energy: -156.194923 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -575.105409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.590723 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.032 local terms energy: -147.374604 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -571.470044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982012 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.016 local terms energy: -148.176223 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -553.358186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759836 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.314 local terms energy: -143.766853 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.911 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -558.345718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860467 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.001 local terms energy: -139.949462 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -488.303825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.303825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.478712 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.265 local terms energy: -120.407324 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -551.103860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.103860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432822 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.000 local terms energy: -134.105711 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.481 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -601.171007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.171007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745589 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.001 local terms energy: -162.829950 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -602.690598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871975 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.041 local terms energy: -161.960860 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -588.983555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.983555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223418 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.001 local terms energy: -160.252951 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -591.368248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.368248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733664 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.002 local terms energy: -158.427003 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -588.203383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398793 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.001 local terms energy: -159.662970 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -571.458551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748626 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.009 local terms energy: -141.605962 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -571.486064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.113639 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.006 local terms energy: -151.515502 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -562.450122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821123 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.004 local terms energy: -140.227660 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -556.526953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549025 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -156.599 Base-Backbone interact. energy: 0.492 local terms energy: -135.429859 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.341 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -501.552528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.552528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.235229 (E_RNA) where: Base-Base interactions energy: -360.753 where: short stacking energy: -126.445 Base-Backbone interact. energy: -1.126 local terms energy: -142.474732 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 2.683 (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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -611.139744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.378868 (E_RNA) where: Base-Base interactions energy: -455.056 where: short stacking energy: -179.858 Base-Backbone interact. energy: -0.211 local terms energy: -156.112018 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.726 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -601.086259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234726 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.005 local terms energy: -162.142843 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.710 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -592.137551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463857 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.014 local terms energy: -155.230566 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.014 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -586.798821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961692 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.010 local terms energy: -157.751012 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -592.925917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195001 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.000 local terms energy: -152.620479 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.290 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -579.337933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.337933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732498 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.013 local terms energy: -151.774757 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.231 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -571.107467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.506190 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.288 local terms energy: -152.222088 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.465 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: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -567.430992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033982 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.084 local terms energy: -146.846621 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -549.854736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.425759 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.412 local terms energy: -141.352136 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -46.882 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -498.753254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.753254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.153708 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -141.033 Base-Backbone interact. energy: 0.560 local terms energy: -131.167340 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -610.789390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.789390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922894 (E_RNA) where: Base-Base interactions energy: -448.455 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.000 local terms energy: -162.467657 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.788145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.788145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472663 (E_RNA) where: Base-Base interactions energy: -433.526 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.001 local terms energy: -174.017841 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -600.029982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.029982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379927 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.001 local terms energy: -165.008606 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -49.336 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -584.658794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.658794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980545 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.297 local terms energy: -157.266428 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -46.650 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: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -588.716880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.015659 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.166 local terms energy: -160.175291 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.620 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -563.768985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.768985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975685 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.004 local terms energy: -143.243880 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -554.740610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.740610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401720 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -163.878 Base-Backbone interact. energy: 0.281 local terms energy: -134.609852 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -560.814428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.026016 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.001 local terms energy: -145.263143 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -510.543174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.543174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.935556 (E_RNA) where: Base-Base interactions energy: -380.594 where: short stacking energy: -141.959 Base-Backbone interact. energy: -0.642 local terms energy: -130.699561 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -547.739718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.739718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.240757 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.001 local terms energy: -150.144703 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -611.488948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.488948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.589630 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.001 local terms energy: -172.677886 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -51.766 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: 267 Temperature: 0.950000 Total energy: -591.806117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.145234 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.001 local terms energy: -166.041148 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -593.695749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.912095 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.000 local terms energy: -154.066654 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -51.146 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -578.167641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.167641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458954 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.049 local terms energy: -141.193119 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -580.627825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.627825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.785430 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.004 local terms energy: -155.545026 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -51.120 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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -569.308836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.639455 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.001 local terms energy: -149.897274 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -49.655 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -559.110668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251744 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.007 local terms energy: -143.356847 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -563.753595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.753595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.013613 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.594 local terms energy: -145.129217 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -494.067263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.067263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.630195 (E_RNA) where: Base-Base interactions energy: -364.786 where: short stacking energy: -138.080 Base-Backbone interact. energy: 0.696 local terms energy: -131.540287 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -545.264183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.264183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.671592 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.001 local terms energy: -146.279692 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.955795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.955795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132068 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.280 local terms energy: -170.425373 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -615.708663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.708663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.744719 (E_RNA) where: Base-Base interactions energy: -452.440 where: short stacking energy: -174.303 Base-Backbone interact. energy: -0.001 local terms energy: -163.304186 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -592.755230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.755230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303809 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.005 local terms energy: -161.496445 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -52.408 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -592.730773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759218 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.003 local terms energy: -158.932855 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -580.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.321216 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.004 local terms energy: -145.913196 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -572.274880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.274880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753408 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.242 local terms energy: -150.100826 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -563.586975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.586975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638110 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.587 local terms energy: -153.706329 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -564.528176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.973385 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.001 local terms energy: -155.629044 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.041 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -559.086620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.086620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584928 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.002 local terms energy: -141.801438 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -484.331759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.331759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.920552 (E_RNA) where: Base-Base interactions energy: -369.734 where: short stacking energy: -140.363 Base-Backbone interact. energy: 0.204 local terms energy: -118.390999 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -600.684059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.684059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.765383 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.001 local terms energy: -158.429357 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -606.636663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.636663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.772234 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.044 local terms energy: -165.177415 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -50.165 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -587.895057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069665 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.001 local terms energy: -157.695634 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -578.948539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.948539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239250 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.043 local terms energy: -147.939468 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -584.580313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939680 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.001 local terms energy: -155.027618 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -577.767965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.767965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604783 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.001 local terms energy: -147.208652 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -568.906387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.906387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.997436 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.000 local terms energy: -152.596778 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -558.656965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.067931 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.000 local terms energy: -143.381811 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -543.603390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.603390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871052 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.017 local terms energy: -129.941867 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -506.138776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.138776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.202688 (E_RNA) where: Base-Base interactions energy: -376.951 where: short stacking energy: -135.554 Base-Backbone interact. energy: -1.144 local terms energy: -129.107405 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -612.884080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.884080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.147911 (E_RNA) where: Base-Base interactions energy: -450.647 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.001 local terms energy: -162.499623 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -597.542485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.542485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698993 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -167.142 Base-Backbone interact. energy: 0.225 local terms energy: -161.052247 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.150 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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -591.291414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.291414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.586235 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.048 local terms energy: -158.809507 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -586.442085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731536 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.008 local terms energy: -160.880400 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -574.720715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.827901 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.001 local terms energy: -146.852920 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -577.182682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.182682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.351912 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.052 local terms energy: -153.828024 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -572.412259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.412259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.901577 (E_RNA) where: Base-Base interactions energy: -427.983 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.003 local terms energy: -144.915471 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -46.440 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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -567.811153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097940 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.003 local terms energy: -150.862722 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -533.645833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.645833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.496540 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.294 local terms energy: -134.703158 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -493.427424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.256375 (E_RNA) where: Base-Base interactions energy: -372.736 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.870 local terms energy: -121.650974 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -613.277973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.277973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.433297 (E_RNA) where: Base-Base interactions energy: -454.499 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.004 local terms energy: -158.930882 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -596.549409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648707 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.004 local terms energy: -159.429502 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.683 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: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -587.935519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.935519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326206 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.014 local terms energy: -156.490162 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -599.326765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580180 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.576 local terms energy: -164.045736 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -49.269 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -580.264383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.010144 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.413 local terms energy: -159.230998 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.699 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -583.937145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.937145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.415862 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.000 local terms energy: -162.248745 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -567.383516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.834727 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.577 local terms energy: -150.739071 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -544.689090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.297017 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.003 local terms energy: -143.398610 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -46.106 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -547.547234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.547234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959175 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.001 local terms energy: -150.757459 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -45.876 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -483.110267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.110267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.128361 (E_RNA) where: Base-Base interactions energy: -354.219 where: short stacking energy: -133.917 Base-Backbone interact. energy: 0.790 local terms energy: -132.699264 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 3.018 (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: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -611.952347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.952347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168882 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.002 local terms energy: -170.216139 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.872 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -603.243310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.243310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365701 (E_RNA) where: Base-Base interactions energy: -437.741 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.246 local terms energy: -165.379349 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -603.680997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.680997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902496 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.008 local terms energy: -162.135587 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.807 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: 272 Temperature: 1.050000 Total energy: -586.000368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.000368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710527 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -174.782 Base-Backbone interact. energy: 0.437 local terms energy: -149.243010 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -580.083592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.460300 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.014 local terms energy: -158.083406 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -578.070977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410470 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.239 local terms energy: -146.141609 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -49.092 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -572.574744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.574744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162493 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.004 local terms energy: -147.605118 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -545.253645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.253645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.733387 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -153.620 Base-Backbone interact. energy: 0.172 local terms energy: -145.741618 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -558.522873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057318 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.002 local terms energy: -144.083331 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -472.940854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.940854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.238172 (E_RNA) where: Base-Base interactions energy: -348.679 where: short stacking energy: -137.171 Base-Backbone interact. energy: -0.837 local terms energy: -127.721971 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.283484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894129 (E_RNA) where: Base-Base interactions energy: -439.828 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.001 local terms energy: -166.065812 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.323 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: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -607.423912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656987 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.001 local terms energy: -169.669203 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -598.571678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.571678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908829 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.325448 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.209140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395000 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.002 local terms energy: -156.330089 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -50.032 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: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -581.826092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.055699 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.045 local terms energy: -151.353844 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -569.635836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.635836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.885464 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.009 local terms energy: -147.848837 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -577.353486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.578530 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.290 local terms energy: -149.917308 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.940 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -558.847080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520153 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.004 local terms energy: -142.077368 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -541.998141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.484714 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.286 local terms energy: -137.409893 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -490.607476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.607476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784386 (E_RNA) where: Base-Base interactions energy: -366.949 where: short stacking energy: -131.290 Base-Backbone interact. energy: 0.168 local terms energy: -125.004090 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -602.373405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.419763 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.022 local terms energy: -161.904980 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -604.561219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.561219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.787464 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.000 local terms energy: -163.295536 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -601.139505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435840 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.025 local terms energy: -163.821079 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -598.952977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.952977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310541 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.001 local terms energy: -168.264568 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -573.564942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.564942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010465 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -162.823 Base-Backbone interact. energy: 0.790 local terms energy: -144.531770 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -583.978441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.978441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293697 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.003 local terms energy: -152.509177 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -571.824909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979436 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.122 local terms energy: -145.831086 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -50.722 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: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -565.656252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.656252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920405 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.001 local terms energy: -152.371290 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -50.189 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -545.885931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383297 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.299 local terms energy: -142.877706 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.830 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -495.589711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.589711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.851594 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.809 local terms energy: -117.448118 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -598.672375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947222 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.001 local terms energy: -162.323349 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.513376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604220 (E_RNA) where: Base-Base interactions energy: -439.512 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.001 local terms energy: -166.090983 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.602 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: 275 Temperature: 1.000000 Total energy: -598.885031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043648 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.002 local terms energy: -164.687619 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -51.571 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -591.849601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.849601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311022 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.000 local terms energy: -160.768408 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -581.545479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.904279 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.013 local terms energy: -159.035476 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -577.632664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845697 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.000 local terms energy: -146.986531 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -47.576 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -566.407889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.407889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747291 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.003 local terms energy: -156.908149 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -540.745323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.745323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154767 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.005 local terms energy: -128.807624 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -46.576 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -551.971709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.971709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319409 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -124.922559 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -465.017585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.017585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.447802 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -139.053 Base-Backbone interact. energy: 2.025 local terms energy: -103.997427 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -609.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.567338 (E_RNA) where: Base-Base interactions energy: -449.010 where: short stacking energy: -176.211 Base-Backbone interact. energy: -0.160 local terms energy: -160.397221 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -595.373044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.373044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513800 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.061 local terms energy: -153.858741 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -594.083554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611255 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.001 local terms energy: -154.894225 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -586.669626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.669626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452136 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.667271 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -586.420258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.420258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.660618 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.045 local terms energy: -157.258641 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -574.796277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465721 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.016 local terms energy: -154.862685 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.773 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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -568.156907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301207 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -141.597303 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -562.024835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.363080 (E_RNA) where: Base-Base interactions energy: -410.778 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.002 local terms energy: -151.583742 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -51.468 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -559.117641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.117641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.557711 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.245 local terms energy: -142.222645 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.855 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -482.164134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.164134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.618511 (E_RNA) where: Base-Base interactions energy: -361.818 where: short stacking energy: -128.952 Base-Backbone interact. energy: -0.544 local terms energy: -122.256054 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -601.769026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130569 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.123 local terms energy: -163.954930 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.705 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -599.521741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.521741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.798119 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.002 local terms energy: -161.728071 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.604 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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -594.089137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272990 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.283 local terms energy: -160.190662 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.510 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -590.757657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941827 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.657 local terms energy: -150.226852 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -581.249191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.249191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344272 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.576 local terms energy: -151.198139 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -568.731666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230386 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.038 local terms energy: -153.930451 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -557.214158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.265674 (E_RNA) where: Base-Base interactions energy: -412.917 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.025 local terms energy: -144.323144 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -50.748 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -555.392532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.392532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520458 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.001 local terms energy: -133.221516 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -552.775714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953696 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.341 local terms energy: -129.478659 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.014 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -505.618335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.618335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.729088 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -134.869 Base-Backbone interact. energy: 3.823 local terms energy: -139.523729 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -605.961299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.961299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308715 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.414 local terms energy: -172.448600 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.301255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.499314 (E_RNA) where: Base-Base interactions energy: -446.973 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.002 local terms energy: -153.524751 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -592.610842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.634029 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -163.435 Base-Backbone interact. energy: 1.038 local terms energy: -161.008081 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.456 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -594.440056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.771144 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.023 local terms energy: -167.709243 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -51.214 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -582.094477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.094477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536274 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -166.869 Base-Backbone interact. energy: 0.305 local terms energy: -156.277848 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.698 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: 278 Temperature: 1.150000 Total energy: -572.953330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.953330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983553 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.007 local terms energy: -148.800166 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.088 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: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -561.473757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.473757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.724878 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.005 local terms energy: -143.144436 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -45.112 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -566.411368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.411368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560911 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.005 local terms energy: -147.910963 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -560.053815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.053815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282372 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.000 local terms energy: -147.299278 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.985 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -489.464728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.464728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.494814 (E_RNA) where: Base-Base interactions energy: -374.152 where: short stacking energy: -143.700 Base-Backbone interact. energy: 3.739 local terms energy: -120.082128 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.348650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.348650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.620083 (E_RNA) where: Base-Base interactions energy: -443.441 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.004 local terms energy: -165.825954 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -601.200845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326682 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.170 local terms energy: -161.642207 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -597.518096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.518096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645958 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.245 local terms energy: -159.078410 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -52.329 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: 279 Temperature: 1.050000 Total energy: -590.043938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.043938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110140 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.001 local terms energy: -154.164678 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -577.687886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.687886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908926 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.001 local terms energy: -150.731120 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -582.305358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.305358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436830 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.050 local terms energy: -146.721578 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -566.078297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.078297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.465674 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.001 local terms energy: -145.357663 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -48.876 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -570.379811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462109 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.013 local terms energy: -147.927273 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -569.514324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723348 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.216 local terms energy: -147.948452 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -48.804 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -484.087302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.087302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.673971 (E_RNA) where: Base-Base interactions energy: -358.668 where: short stacking energy: -131.788 Base-Backbone interact. energy: 0.777 local terms energy: -127.783561 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -608.274674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.369887 (E_RNA) where: Base-Base interactions energy: -440.934 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.570 local terms energy: -168.193976 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -593.217994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.217994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675692 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.007 local terms energy: -159.360024 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -603.910279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.040944 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.125 local terms energy: -168.004372 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -52.405 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -590.992303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108454 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.004 local terms energy: -160.960694 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.319 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -575.005314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284485 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.002 local terms energy: -155.660178 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -575.540717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.540717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654540 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.043 local terms energy: -150.840651 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.114 (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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -584.157187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341240 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.001 local terms energy: -147.863188 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.325 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: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -564.842641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.228887 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.003 local terms energy: -154.385427 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.229 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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -550.411061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809983 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.014 local terms energy: -132.361481 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -488.464775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.464775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.569335 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -131.650 Base-Backbone interact. energy: 1.532 local terms energy: -132.790417 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -607.244887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.244887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.598741 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.582 local terms energy: -163.323949 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -52.237 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -608.138810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.138810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.324685 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.002 local terms energy: -163.079357 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.601 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -588.467345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820397 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.123 local terms energy: -144.062846 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -594.893654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088954 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.000 local terms energy: -161.964846 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -47.429 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: 281 Temperature: 1.100000 Total energy: -581.705521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.705521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823164 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.042 local terms energy: -149.252588 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -575.223489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.506308 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.003 local terms energy: -155.133675 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.095 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -568.886591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.886591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.290877 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.001 local terms energy: -149.585137 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -555.244188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.491985 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.001 local terms energy: -138.014701 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -50.745 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -556.494671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.729589 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.002 local terms energy: -145.770306 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -50.341 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: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -494.684333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.684333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.027037 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.076 local terms energy: -120.453562 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -38.493 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -608.427671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.427671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.800939 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.003 local terms energy: -170.063888 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.499 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -604.114284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330974 (E_RNA) where: Base-Base interactions energy: -439.237 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.000 local terms energy: -165.669172 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -588.547720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.547720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.928206 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.006 local terms energy: -161.200510 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.250 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -592.591443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.591443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.105644 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.000 local terms energy: -159.765503 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -584.124599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.286541 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.001 local terms energy: -158.463310 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -581.644441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985317 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.575 local terms energy: -159.242409 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -50.045 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: 282 Temperature: 1.200000 Total energy: -566.997425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.997425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.139985 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.244 local terms energy: -148.506665 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.302 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -555.489421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.489421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883190 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.001 local terms energy: -150.254096 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -558.848141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.848141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.372243 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.057 local terms energy: -151.812654 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -50.252 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: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -498.168487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.168487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.367625 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -139.163 Base-Backbone interact. energy: 2.230 local terms energy: -134.825333 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -614.023584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.023584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.463869 (E_RNA) where: Base-Base interactions energy: -451.775 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.000 local terms energy: -162.688342 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -605.732516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.732516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.924842 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.001 local terms energy: -165.922389 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.117 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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -603.088081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335425 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.001 local terms energy: -164.118594 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -599.257199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480605 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.001 local terms energy: -163.079825 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -48.952 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: 283 Temperature: 1.100000 Total energy: -579.420647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.420647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.718911 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.020 local terms energy: -155.789801 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -572.595596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.595596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.775099 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.126 local terms energy: -153.206708 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -548.413578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406383 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.022 local terms energy: -133.297531 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -564.062731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.062731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527469 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.042 local terms energy: -144.318299 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -562.009014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377215 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.280 local terms energy: -150.303644 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -49.726 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -484.652289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.652289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.260132 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -126.240 Base-Backbone interact. energy: 3.228 local terms energy: -122.419389 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -614.181288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.181288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.441114 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.486 local terms energy: -169.660111 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -595.820961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.820961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859919 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.123 local terms energy: -160.634157 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.278405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.278405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420156 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.002 local terms energy: -156.327772 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -594.523472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679337 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.001 local terms energy: -161.332417 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -582.478897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.478897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681824 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.132 local terms energy: -146.693675 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -572.900681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.230116 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.008 local terms energy: -149.285151 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -48.509 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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -570.903435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.903435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.257942 (E_RNA) where: Base-Base interactions energy: -422.033 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.002 local terms energy: -149.222386 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -555.683967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008272 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.025 local terms energy: -149.689507 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -50.470 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -555.328908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.328908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748846 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.006 local terms energy: -142.671365 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -508.704251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.704251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.812466 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.760 local terms energy: -125.275292 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -613.890735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.020861 (E_RNA) where: Base-Base interactions energy: -455.873 where: short stacking energy: -179.785 Base-Backbone interact. energy: -0.001 local terms energy: -158.147066 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.683 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -598.396150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535336 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -160.500975 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.846 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: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -597.958684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091731 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.000 local terms energy: -158.762651 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.299 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.784925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.784925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931325 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.003 local terms energy: -161.162212 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -596.710605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044049 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.814174 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -575.625849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.857360 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.000 local terms energy: -146.118249 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -47.550 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -578.771116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.771116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531018 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.000 local terms energy: -156.520262 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -52.291 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -555.436048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.918471 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.671 local terms energy: -148.601429 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -537.011893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.011893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.815082 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.042 local terms energy: -122.995549 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -480.229094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.689911 (E_RNA) where: Base-Base interactions energy: -361.877 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.653 local terms energy: -122.160705 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -610.993693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.063623 (E_RNA) where: Base-Base interactions energy: -452.627 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.000 local terms energy: -158.435952 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -596.798024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.798024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938466 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.002 local terms energy: -159.048648 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -587.613269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825764 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.002 local terms energy: -158.971686 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.792 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: 286 Temperature: 1.050000 Total energy: -586.275984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418818 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.001 local terms energy: -159.495752 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.883 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -580.137202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.137202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397229 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.004 local terms energy: -157.186374 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -587.740248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.740248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212101 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.001 local terms energy: -155.024744 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -51.889 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -570.767304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.767304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025624 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.001 local terms energy: -146.901328 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -48.868 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -565.266329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.266329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685293 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -159.111 Base-Backbone interact. energy: 0.171 local terms energy: -152.358600 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -534.302615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.302615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.555828 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -152.286 Base-Backbone interact. energy: 1.723 local terms energy: -130.970977 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -493.113993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.113993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764280 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.239 local terms energy: -135.032698 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -41.612 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -609.142776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.142776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507664 (E_RNA) where: Base-Base interactions energy: -444.914 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.000 local terms energy: -164.593602 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -595.152313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291712 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.001 local terms energy: -162.570655 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -596.037020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.037020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448320 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.241 local terms energy: -161.909006 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.740 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -592.850167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102626 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.001 local terms energy: -161.848390 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -582.885266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.054950 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.082 local terms energy: -152.104285 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.046 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -566.625759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905547 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.280 local terms energy: -145.955155 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -48.001 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -574.633354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.847706 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.124 local terms energy: -149.958098 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -549.021927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698829 (E_RNA) where: Base-Base interactions energy: -415.695 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.009 local terms energy: -133.995154 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -44.683 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: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -563.309443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.309443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.532767 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -156.262 Base-Backbone interact. energy: 0.150 local terms energy: -149.330997 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -490.192303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.729644 (E_RNA) where: Base-Base interactions energy: -369.733 where: short stacking energy: -135.164 Base-Backbone interact. energy: 5.674 local terms energy: -126.670958 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -34.709 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -604.669218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789130 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.555430 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.676 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -606.470958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.470958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.534546 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.003 local terms energy: -164.745938 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -596.525172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.525172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894098 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.001 local terms energy: -159.362407 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -594.481995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.481995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684944 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.473 local terms energy: -165.670772 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -575.752618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.376339 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.002 local terms energy: -143.514009 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -560.902134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402759 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.044 local terms energy: -145.056994 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -566.412722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.620941 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.057 local terms energy: -149.718760 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -562.369161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.753195 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.002 local terms energy: -148.107787 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.450 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -557.106835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771170 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.028 local terms energy: -143.270075 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -486.100481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.100481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.322937 (E_RNA) where: Base-Base interactions energy: -361.587 where: short stacking energy: -129.724 Base-Backbone interact. energy: -0.604 local terms energy: -126.131659 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -603.859457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.182784 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.293 local terms energy: -162.506151 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.629 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: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -603.509083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.509083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.561695 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.001 local terms energy: -158.763792 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -601.721909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.721909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953978 (E_RNA) where: Base-Base interactions energy: -441.052 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.002 local terms energy: -160.900202 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -590.628880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796762 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.577 local terms energy: -154.099355 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -570.565168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.658086 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.002 local terms energy: -137.468471 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -563.498385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700318 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -161.690 Base-Backbone interact. energy: 0.161 local terms energy: -141.081561 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -49.435 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -560.758763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.758763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226747 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.005 local terms energy: -147.744094 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.416 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -575.321598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538580 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.003 local terms energy: -144.881908 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -552.809798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412376 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.002 local terms energy: -148.115641 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -502.762813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.762813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.907555 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.913 local terms energy: -123.905759 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -36.683 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.662582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.662582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.728413 (E_RNA) where: Base-Base interactions energy: -450.320 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.283 local terms energy: -155.125544 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -586.723590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828412 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.000 local terms energy: -156.806469 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -593.720176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882784 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.001 local terms energy: -152.122804 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.469 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -589.088800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.088800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129636 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.042 local terms energy: -150.881611 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -573.230351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.230351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813732 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.013 local terms energy: -154.178352 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -571.331786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962143 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.003 local terms energy: -157.122589 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -572.143755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527820 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.258 local terms energy: -147.004234 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -552.723045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252885 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -151.123 Base-Backbone interact. energy: 0.634 local terms energy: -151.280983 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -48.665 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -565.314696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.598988 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.003 local terms energy: -157.624526 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -497.438034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.438034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.976209 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -135.353 Base-Backbone interact. energy: 1.798 local terms energy: -122.580491 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -602.080303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.080303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.354716 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.001 local terms energy: -161.319085 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -590.046815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319075 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.126 local terms energy: -157.601452 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -591.376592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673304 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.041 local terms energy: -156.605114 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -588.851444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952044 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.004 local terms energy: -153.970029 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -583.517234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656413 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.001 local terms energy: -154.162374 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.247985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763149 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.048 local terms energy: -152.025675 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -48.689 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -562.904988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.146844 (E_RNA) where: Base-Base interactions energy: -411.356 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.001 local terms energy: -151.789525 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.500 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -559.600706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160750 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.184 local terms energy: -135.089511 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -47.766 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -559.170069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.170069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.449446 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -156.612 Base-Backbone interact. energy: 0.892 local terms energy: -145.710804 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -477.263734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.263734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.206626 (E_RNA) where: Base-Base interactions energy: -357.269 where: short stacking energy: -134.364 Base-Backbone interact. energy: -1.525 local terms energy: -123.412617 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -607.646796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.646796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.920128 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -175.105 Base-Backbone interact. energy: -0.001 local terms energy: -160.387460 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -593.563366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010754 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.019 local terms energy: -163.041663 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -589.760029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048160 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.002 local terms energy: -155.461934 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -47.051 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: 292 Temperature: 1.050000 Total energy: -575.318018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.318018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577288 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.007 local terms energy: -147.976811 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -581.646252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758657 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.001 local terms energy: -146.189926 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -583.955454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.458659 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.000 local terms energy: -161.757407 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.161816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714597 (E_RNA) where: Base-Base interactions energy: -414.012 where: short stacking energy: -163.162 Base-Backbone interact. energy: 0.261 local terms energy: -150.964307 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -553.673816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.673816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817555 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.009 local terms energy: -134.999546 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -45.680 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -480.675772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.675772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.463449 (E_RNA) where: Base-Base interactions energy: -369.395 where: short stacking energy: -134.803 Base-Backbone interact. energy: 2.652 local terms energy: -114.719818 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -31.767 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -547.065870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.065870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.479748 (E_RNA) where: Base-Base interactions energy: -401.916 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.007 local terms energy: -145.557522 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -51.112 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: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -614.495175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.495175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.788168 (E_RNA) where: Base-Base interactions energy: -447.152 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.000 local terms energy: -167.635949 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -587.086781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.086781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391144 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.622 local terms energy: -159.352820 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -584.351133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541749 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.306 local terms energy: -154.916460 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -600.997769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.239026 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.291 local terms energy: -158.218137 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.632 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: 293 Temperature: 1.100000 Total energy: -583.638661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.638661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987727 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.289 local terms energy: -147.529178 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -585.369982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.369982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570890 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.001 local terms energy: -155.010374 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.581 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -560.530171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.530171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925426 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.075 local terms energy: -141.702029 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -561.373592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829025 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.000 local terms energy: -148.338711 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -487.413329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.413329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.457502 (E_RNA) where: Base-Base interactions energy: -355.116 where: short stacking energy: -129.639 Base-Backbone interact. energy: 1.050 local terms energy: -136.391365 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -541.930293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.930293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516123 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.215 local terms energy: -138.397242 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -51.191 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: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -597.591775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.591775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.785817 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.003 local terms energy: -159.270083 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -611.489193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.489193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.680962 (E_RNA) where: Base-Base interactions energy: -449.589 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.047 local terms energy: -162.045159 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -52.886 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.671993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.671993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869975 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.289 local terms energy: -155.266497 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.182 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -584.878054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.251753 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.123 local terms energy: -155.398287 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -575.872129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.872129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926932 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.004 local terms energy: -142.217738 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.786509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.786509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173120 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.001 local terms energy: -156.234246 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -557.156740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.156740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749479 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.001 local terms energy: -142.133315 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -562.015444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477778 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.002 local terms energy: -139.480353 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -45.539 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: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -545.931966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493304 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.001 local terms energy: -131.241148 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -483.747593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.747593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.926490 (E_RNA) where: Base-Base interactions energy: -358.476 where: short stacking energy: -134.996 Base-Backbone interact. energy: 2.441 local terms energy: -128.891587 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -598.277811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.277811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480288 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.002 local terms energy: -162.780132 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -604.462848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.462848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599405 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.002 local terms energy: -174.463603 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -597.885856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.070070 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.000 local terms energy: -159.760002 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.349 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -591.411663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995540 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.052 local terms energy: -155.840006 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -577.787760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.787760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082349 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.280 local terms energy: -152.313600 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -580.726575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924559 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.001 local terms energy: -154.323475 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.627 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -572.350185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751466 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.002 local terms energy: -151.660207 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.441 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: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -563.038171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.177013 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.042 local terms energy: -139.557340 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -47.758 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -544.309904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.309904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.018526 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.001 local terms energy: -142.109066 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -469.998819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.998819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.707835 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -123.247 Base-Backbone interact. energy: -0.348 local terms energy: -115.702631 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -612.203848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.203848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.389320 (E_RNA) where: Base-Base interactions energy: -442.172 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.000 local terms energy: -170.216915 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -605.222577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.222577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.492098 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.002 local terms energy: -170.605674 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -599.698813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.997228 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.041 local terms energy: -162.024390 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -599.380095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.380095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535739 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.002 local terms energy: -166.272429 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -571.195721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.195721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.790123 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.001 local terms energy: -145.255784 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -579.595792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874496 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.001 local terms energy: -150.820398 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.836 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: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -572.491130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.491130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.564480 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.005 local terms energy: -145.163299 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.624 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -561.326915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955734 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.001 local terms energy: -154.229306 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.421 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -548.056288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.056288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367317 (E_RNA) where: Base-Base interactions energy: -406.959 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.001 local terms energy: -141.407496 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -49.516 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -483.312968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.312968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.086240 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -134.255 Base-Backbone interact. energy: 1.100 local terms energy: -115.256931 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -615.196685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.196685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.336325 (E_RNA) where: Base-Base interactions energy: -441.812 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.000 local terms energy: -173.523835 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -600.986001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.986001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.147689 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.003 local terms energy: -167.596936 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.894 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: 297 Temperature: 1.000000 Total energy: -604.245906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665944 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.000 local terms energy: -163.167774 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -583.860256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278911 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.317 local terms energy: -156.242379 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -584.910300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.351750 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.636 local terms energy: -157.135806 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -579.326806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564808 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.001 local terms energy: -149.981029 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -571.982165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.982165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406654 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.000 local terms energy: -150.053745 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -565.015649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.015649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.285999 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.000 local terms energy: -146.867637 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -562.596304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.279331 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.007 local terms energy: -150.873021 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -485.324811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.324811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.365834 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -133.958 Base-Backbone interact. energy: 0.689 local terms energy: -119.642193 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -607.080253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.080253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498879 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.291 local terms energy: -164.469657 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -47.986 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -590.301446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664506 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.014 local terms energy: -161.248040 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -602.403597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.403597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.478898 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.002 local terms energy: -168.491328 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.371 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -579.141889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.280597 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.002 local terms energy: -143.299724 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -581.306829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684712 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.001 local terms energy: -149.495220 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.938 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -577.901272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045974 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.001 local terms energy: -145.783328 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.770 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: 298 Temperature: 1.200000 Total energy: -569.146249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518028 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.002 local terms energy: -149.192383 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -555.195973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.195973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704306 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.010 local terms energy: -143.446740 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -549.132231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.132231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.665687 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.002 local terms energy: -144.716784 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -490.925230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.925230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.366529 (E_RNA) where: Base-Base interactions energy: -364.878 where: short stacking energy: -130.361 Base-Backbone interact. energy: -1.190 local terms energy: -127.347488 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -605.724503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.892495 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.002 local terms energy: -168.326487 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -607.363071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.363071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.470515 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.000 local terms energy: -171.561186 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -597.383303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668707 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.002 local terms energy: -159.322473 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -590.661740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767407 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.000 local terms energy: -153.761423 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -52.744 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: 299 Temperature: 1.100000 Total energy: -574.917234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.028117 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.001 local terms energy: -146.209386 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -584.282376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526019 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.001 local terms energy: -149.413585 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -50.942 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -564.895933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307125 (E_RNA) where: Base-Base interactions energy: -421.575 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.533 local terms energy: -143.199541 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -49.294 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -567.773029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.950802 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.051 local terms energy: -148.231320 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.001 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: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -551.578116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941050 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.001 local terms energy: -141.913418 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -46.189 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -497.243549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.243549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.801576 (E_RNA) where: Base-Base interactions energy: -367.806 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.494 local terms energy: -132.054228 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -611.268354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.268354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.405037 (E_RNA) where: Base-Base interactions energy: -445.146 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.122 local terms energy: -166.137113 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -602.549760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.549760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784231 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.616 local terms energy: -162.803146 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.168 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -594.472588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777283 (E_RNA) where: Base-Base interactions energy: -442.941 where: short stacking energy: -168.972 Base-Backbone interact. energy: 0.301 local terms energy: -152.136970 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.626 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -582.871610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209522 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -149.609629 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -48.331 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -585.769330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026528 (E_RNA) where: Base-Base interactions energy: -436.338 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.001 local terms energy: -149.688311 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -576.367499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574712 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.001 local terms energy: -147.500183 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -563.548524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000427 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.002 local terms energy: -147.790739 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.675921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.045103 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.004 local terms energy: -146.309808 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -48.139 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: 300 Temperature: 1.300000 Total energy: -556.274308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.274308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782655 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.592 local terms energy: -153.178841 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.431 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -462.945169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.945169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.255719 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -121.565 Base-Backbone interact. energy: 1.931 local terms energy: -109.991540 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -614.094060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.094060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.301024 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.000 local terms energy: -172.877432 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -614.469767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.469767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.670577 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.004 local terms energy: -172.194569 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -597.275108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.543845 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.000 local terms energy: -163.548991 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -52.125 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -604.411559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.411559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.864488 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.001 local terms energy: -163.953404 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.543 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -574.744985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123286 (E_RNA) where: Base-Base interactions energy: -422.359 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.001 local terms energy: -152.763608 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -47.478 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -575.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.539785 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.005 local terms energy: -144.031101 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -566.985723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287734 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.015 local terms energy: -157.192449 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.331 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -558.036566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.036566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.660222 (E_RNA) where: Base-Base interactions energy: -413.162 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.000 local terms energy: -145.497588 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -46.214 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: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -546.327038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.978714 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.001 local terms energy: -136.808911 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -45.598 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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -496.518739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.518739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.411153 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -145.271 Base-Backbone interact. energy: -1.095 local terms energy: -106.075016 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -620.132967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.132967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.335506 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -177.727 Base-Backbone interact. energy: -0.003 local terms energy: -169.832852 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -605.660619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.660619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901275 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -158.733392 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -594.896636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.228761 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.291 local terms energy: -156.042255 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -594.146080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318727 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.122 local terms energy: -160.278088 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -52.054 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -584.393112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777637 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.000 local terms energy: -164.211969 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -566.338551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.575608 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.001 local terms energy: -149.824727 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -45.862 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: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -565.200944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.200944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491457 (E_RNA) where: Base-Base interactions energy: -414.826 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.296 local terms energy: -150.370025 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -47.814 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: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -561.967745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.967745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298063 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.143 local terms energy: -147.363431 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -536.599442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.599442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.574633 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.239 local terms energy: -149.020457 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -496.132173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.132173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.603738 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -140.801 Base-Backbone interact. energy: 0.196 local terms energy: -121.707752 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.858126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.858126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.222115 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.000 local terms energy: -169.321101 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -614.750996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.750996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.075395 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.010 local terms energy: -168.993281 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.316385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464906 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.044 local terms energy: -162.807444 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.815 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -582.140107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.636003 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.002 local terms energy: -149.842748 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.066 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -586.333417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.333417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529416 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.285 local terms energy: -162.534481 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -49.842 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -560.412087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747749 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.003 local terms energy: -140.806705 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.125 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: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -568.728485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.728485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152892 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.000 local terms energy: -145.261162 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -556.581538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.581538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086911 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.003 local terms energy: -149.743177 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -50.562 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -536.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.937511 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.001 local terms energy: -129.121296 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -45.701 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: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -487.305270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.434575 (E_RNA) where: Base-Base interactions energy: -366.171 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.523 local terms energy: -121.740442 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.683271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.683271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869656 (E_RNA) where: Base-Base interactions energy: -442.995 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.002 local terms energy: -167.873028 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.089 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: 304 Temperature: 0.950000 Total energy: -605.133132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.133132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366025 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.002 local terms energy: -161.918585 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -592.051331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290979 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.178796 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -590.926088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318493 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.001 local terms energy: -152.279814 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.614 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -587.971237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120603 (E_RNA) where: Base-Base interactions energy: -431.412 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -156.707322 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -48.991 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -581.419609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985134 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.123 local terms energy: -157.426247 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.204 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -573.638546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.127377 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.000 local terms energy: -158.667359 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.404 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -547.055882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.055882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472328 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.232 local terms energy: -134.443183 where: bonds (distance) C4'-P energy: -8.195 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -533.861525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061253 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.001 local terms energy: -137.848893 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -47.210 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -490.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.475265 (E_RNA) where: Base-Base interactions energy: -364.204 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.901 local terms energy: -136.317090 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -612.060467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.060467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.204242 (E_RNA) where: Base-Base interactions energy: -447.900 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.001 local terms energy: -164.302635 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -51.906 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -606.074109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.074109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151691 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.242 local terms energy: -164.294547 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.075 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -589.552941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.770238 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.054 local terms energy: -155.172226 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -49.422 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: 305 Temperature: 1.050000 Total energy: -590.946938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.946938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.100942 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.003 local terms energy: -159.540203 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.481 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -581.340141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732607 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.001 local terms energy: -162.601483 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -577.562118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685380 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.122 local terms energy: -147.960008 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.036 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: 305 Temperature: 1.200000 Total energy: -568.760858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.760858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933410 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.003 local terms energy: -148.736139 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -49.227 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -544.317618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801702 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.098 local terms energy: -138.822171 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -543.271145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.271145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744882 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.724 local terms energy: -134.010282 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -47.441 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -497.064195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.064195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.439410 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.591 local terms energy: -121.615975 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -607.699175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.699175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.933716 (E_RNA) where: Base-Base interactions energy: -444.164 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.001 local terms energy: -163.768226 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -605.412817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.412817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541301 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.000 local terms energy: -163.533195 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -599.077592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.077592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178033 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.001 local terms energy: -158.375599 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.711 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -594.817604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434305 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -175.775 Base-Backbone interact. energy: -0.002 local terms energy: -158.116182 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -584.937983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.937983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861317 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.003 local terms energy: -162.753852 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -573.236323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550125 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.005 local terms energy: -151.840221 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.340 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: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -562.492364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.492364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.905570 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.004 local terms energy: -139.771906 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -562.963845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.373520 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -157.390 Base-Backbone interact. energy: 0.782 local terms energy: -150.182530 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -555.946779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.946779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.348683 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.015 local terms energy: -138.279422 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.239 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -484.180696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.180696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.572944 (E_RNA) where: Base-Base interactions energy: -370.133 where: short stacking energy: -134.345 Base-Backbone interact. energy: 4.058 local terms energy: -120.844758 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -608.917956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.917956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.470096 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.002 local terms energy: -173.095786 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -607.587824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.587824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738195 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.002 local terms energy: -174.024105 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.916 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -593.508941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.508941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831172 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.157 local terms energy: -153.736006 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -593.151103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313798 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.041 local terms energy: -161.412245 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -589.648383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915163 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.000 local terms energy: -156.259292 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.113 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: 307 Temperature: 1.150000 Total energy: -570.728971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.766748 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.004 local terms energy: -149.407799 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -562.190322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662607 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.003 local terms energy: -145.850235 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.166 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -563.939958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455365 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.042 local terms energy: -146.964638 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -555.119296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.566919 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.001 local terms energy: -137.062477 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -48.753 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -509.602971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.982850 (E_RNA) where: Base-Base interactions energy: -385.513 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.216 local terms energy: -124.254081 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -40.893 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -606.645784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.645784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836190 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.006 local terms energy: -165.894611 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -605.585583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.049531 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.003 local terms energy: -164.215272 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -52.116 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -599.335413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457268 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.280 local terms energy: -158.469870 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -595.495547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.495547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771621 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.122 local terms energy: -165.965040 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -576.312609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663465 (E_RNA) where: Base-Base interactions energy: -421.371 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.001 local terms energy: -155.291104 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -581.338045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428021 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.002 local terms energy: -149.722747 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -572.759804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.220212 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.042 local terms energy: -146.594324 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -49.712 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: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -558.570504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.570504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712604 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.001 local terms energy: -143.101077 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.489 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -566.264276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576504 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.367 local terms energy: -156.674143 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.896 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -489.729759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.729759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.572800 (E_RNA) where: Base-Base interactions energy: -379.238 where: short stacking energy: -137.743 Base-Backbone interact. energy: 0.666 local terms energy: -118.000890 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 6.843 (S_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: 309 Temperature: 0.900000 Total energy: -613.547242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.547242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.638008 (E_RNA) where: Base-Base interactions energy: -450.943 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.042 local terms energy: -162.653269 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -597.871655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389763 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.001 local terms energy: -161.882473 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.430 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -603.041591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157641 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.002 local terms energy: -165.932791 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -48.245 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -596.284774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.284774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.495414 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.296304 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -583.136052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.481769 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.159 local terms energy: -161.736694 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -50.472 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: 309 Temperature: 1.150000 Total energy: -575.059263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349516 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.047 local terms energy: -156.032401 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.156 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: 309 Temperature: 1.200000 Total energy: -574.709971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924514 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.005 local terms energy: -158.461678 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.802 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -557.327594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.327594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.720857 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.165 local terms energy: -133.964678 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -552.594064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.594064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.540324 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.012 local terms energy: -145.099722 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -500.751923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.546735 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -144.604 Base-Backbone interact. energy: -0.121 local terms energy: -129.746634 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 4.795 (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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.111554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.111554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.370671 (E_RNA) where: Base-Base interactions energy: -442.406 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.001 local terms energy: -163.964239 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.647 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -602.432606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.432606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.734603 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.000 local terms energy: -161.853640 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -593.668782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.668782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.903983 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.011 local terms energy: -158.108990 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -591.590781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.590781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.161199 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.006 local terms energy: -164.544331 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -592.660120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017559 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.414 local terms energy: -169.398824 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -49.612 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -576.041675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312128 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.000 local terms energy: -153.673095 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -570.886266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152649 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.008 local terms energy: -156.693678 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -570.449480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.449480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.373771 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.291 local terms energy: -148.800677 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -491.823515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.823515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.665582 (E_RNA) where: Base-Base interactions energy: -366.140 where: short stacking energy: -139.799 Base-Backbone interact. energy: 0.441 local terms energy: -131.293753 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -549.699725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348582 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.003 local terms energy: -141.743752 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -609.780907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.780907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.016354 (E_RNA) where: Base-Base interactions energy: -447.466 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.043 local terms energy: -163.839840 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -603.520398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734195 (E_RNA) where: Base-Base interactions energy: -442.963 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.769922 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.994 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -604.313459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.313459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.404297 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.000 local terms energy: -163.665839 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.556 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -592.922944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.922944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.338569 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.042 local terms energy: -160.610602 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -590.855766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.963053 (E_RNA) where: Base-Base interactions energy: -435.010 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.005 local terms energy: -155.948141 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -576.626917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.805948 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.000 local terms energy: -150.669977 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -573.756836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.039647 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -164.857 Base-Backbone interact. energy: 0.248 local terms energy: -145.455886 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -564.938823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.367632 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.003 local terms energy: -151.541297 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.694 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -504.061989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.061989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.622759 (E_RNA) where: Base-Base interactions energy: -383.484 where: short stacking energy: -145.958 Base-Backbone interact. energy: 2.301 local terms energy: -125.558160 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -545.823688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.823688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409777 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.004 local terms energy: -141.661798 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.656 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: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -609.074149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.074149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.431316 (E_RNA) where: Base-Base interactions energy: -448.299 where: short stacking energy: -175.243 Base-Backbone interact. energy: 0.176 local terms energy: -161.308103 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.378 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -605.135824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.159419 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -177.306 Base-Backbone interact. energy: -0.002 local terms energy: -161.566243 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -600.794986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000678 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.122 local terms energy: -164.078478 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.297 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -586.381480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348447 (E_RNA) where: Base-Base interactions energy: -428.578 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.002 local terms energy: -158.767943 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -579.660278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009468 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.006 local terms energy: -159.130852 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -577.444698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.444698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890989 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -170.686 Base-Backbone interact. energy: 0.195 local terms energy: -146.267033 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -573.805410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.854813 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.093 local terms energy: -150.954030 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -49.056 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -571.188327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112321 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.158 local terms energy: -156.591919 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -558.257453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.525412 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.156 local terms energy: -151.258597 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -509.124149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.124149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.408413 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -145.457 Base-Backbone interact. energy: 0.732 local terms energy: -130.245277 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -40.734 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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -610.241250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.241250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.606257 (E_RNA) where: Base-Base interactions energy: -447.663 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.212 local terms energy: -162.732053 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -605.665982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230324 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.001 local terms energy: -171.577459 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -588.334015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.334015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.608283 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.002 local terms energy: -157.541666 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -589.555845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784719 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.007 local terms energy: -158.650548 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -587.047835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.415286 (E_RNA) where: Base-Base interactions energy: -441.219 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.200 local terms energy: -145.996562 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -572.245890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.318194 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.001 local terms energy: -147.128429 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -570.712438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089381 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.022 local terms energy: -149.871711 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -553.154015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.154015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656526 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.003 local terms energy: -138.175588 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -540.070841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.070841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.576787 (E_RNA) where: Base-Base interactions energy: -401.434 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.124 local terms energy: -139.019647 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -503.244559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.244559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.632266 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -135.164 Base-Backbone interact. energy: -1.299 local terms energy: -130.369243 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -39.517 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -612.029831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.029831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.200240 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.002 local terms energy: -162.389545 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -602.562350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768718 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.239 local terms energy: -154.011369 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.832 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -591.206860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.206860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512228 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.001 local terms energy: -161.992685 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -50.289 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -597.634911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.634911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872676 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.001 local terms energy: -162.056353 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -51.504 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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -585.379005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.379005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.907903 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.003 local terms energy: -148.075479 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -569.434086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.596445 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.042 local terms energy: -145.840277 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -568.869772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.869772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330616 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.608 local terms energy: -153.215073 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -562.332497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.142239 (E_RNA) where: Base-Base interactions energy: -415.831 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.005 local terms energy: -148.622900 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -539.837479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.837479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458254 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.003 local terms energy: -134.254265 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -48.370 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -503.637274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.637274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.009845 (E_RNA) where: Base-Base interactions energy: -368.888 where: short stacking energy: -140.757 Base-Backbone interact. energy: 0.937 local terms energy: -136.059052 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -38.305 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -602.293465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.453991 (E_RNA) where: Base-Base interactions energy: -437.471 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.123 local terms energy: -164.863033 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -602.005814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.151913 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.184 local terms energy: -159.720328 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.064 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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -602.776874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.776874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.877098 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.001 local terms energy: -162.472089 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.105 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -598.799115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.799115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084417 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.055 local terms energy: -161.004652 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -572.395488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.560417 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.003 local terms energy: -152.066584 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.716 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: 315 Temperature: 1.150000 Total energy: -581.105429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335253 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.001 local terms energy: -157.504309 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.627 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -566.376347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.633367 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.001 local terms energy: -147.253157 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -579.425774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.425774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.510997 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.001 local terms energy: -150.877536 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -554.084890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449563 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.004 local terms energy: -143.632641 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -503.629372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.947948 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -144.936 Base-Backbone interact. energy: 0.215 local terms energy: -115.700509 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -607.421865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.421865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507346 (E_RNA) where: Base-Base interactions energy: -446.395 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.001 local terms energy: -161.111362 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -52.444 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: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -600.772498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.815807 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.007 local terms energy: -163.177881 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -594.115556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554234 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.292 local terms energy: -170.659734 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -595.256270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.558951 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.005 local terms energy: -153.665240 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -559.122863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.122863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.409190 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.019 local terms energy: -147.360505 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -567.508934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.508934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835155 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.004 local terms energy: -141.015486 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -556.639732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084695 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.001 local terms energy: -143.056731 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -564.990805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601178 (E_RNA) where: Base-Base interactions energy: -410.808 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.002 local terms energy: -154.790286 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -550.363271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.363271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847804 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.256 local terms energy: -140.938772 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -502.188482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.188482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.604178 (E_RNA) where: Base-Base interactions energy: -386.298 where: short stacking energy: -146.004 Base-Backbone interact. energy: 2.055 local terms energy: -118.360825 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -612.333627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.333627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.535444 (E_RNA) where: Base-Base interactions energy: -449.346 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.000 local terms energy: -163.189202 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.569 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -596.149837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284197 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.001 local terms energy: -154.285866 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -587.925328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.925328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070271 (E_RNA) where: Base-Base interactions energy: -426.718 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.003 local terms energy: -161.349923 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -48.047 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: 317 Temperature: 1.050000 Total energy: -585.747945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.747945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041406 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.042 local terms energy: -163.365473 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -583.180306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749071 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.001 local terms energy: -148.520138 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.733 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -574.527887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.527887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.765870 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.001 local terms energy: -151.716878 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -558.717364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727744 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.290 local terms energy: -147.802318 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -556.969179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.969179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899542 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.041 local terms energy: -144.682387 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -562.918895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125297 (E_RNA) where: Base-Base interactions energy: -417.557 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.002 local terms energy: -145.565819 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -498.873454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.873454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.426779 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -137.231 Base-Backbone interact. energy: 3.644 local terms energy: -132.641660 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -37.954 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -612.824026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.980873 (E_RNA) where: Base-Base interactions energy: -445.812 where: short stacking energy: -176.661 Base-Backbone interact. energy: -0.001 local terms energy: -167.167774 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -605.304578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619748 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.002 local terms energy: -166.084514 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -592.163819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.343211 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.001 local terms energy: -159.774145 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.993 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -591.192503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483834 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.019 local terms energy: -149.089805 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -584.147179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526297 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.003 local terms energy: -150.588592 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.890 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -578.374869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.374869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.744257 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.001 local terms energy: -151.056707 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.764 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -578.920760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288819 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -163.856 Base-Backbone interact. energy: 1.063 local terms energy: -158.515349 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -556.493569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756325 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.004 local terms energy: -145.931549 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -515.210418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.210418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.494171 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -143.596 Base-Backbone interact. energy: 0.741 local terms energy: -126.994795 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -41.644 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -535.287604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.287604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.526363 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.001 local terms energy: -127.297368 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -45.031 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -607.501429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.501429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.647527 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.008 local terms energy: -163.618444 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.943935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101913 (E_RNA) where: Base-Base interactions energy: -439.045 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.002 local terms energy: -160.055048 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -600.618525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.618525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.691859 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.004 local terms energy: -160.716139 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.580 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -588.295836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579697 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.003 local terms energy: -154.557020 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -579.707057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.707057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485418 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.000 local terms energy: -159.469756 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -586.939698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.939698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.693993 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -166.496 Base-Backbone interact. energy: 1.941 local terms energy: -163.203291 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -565.975926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.975926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081045 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.041 local terms energy: -148.431786 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -49.078 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -518.299196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.940149 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.637 local terms energy: -140.438941 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -40.299 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -551.691366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.355260 (E_RNA) where: Base-Base interactions energy: -409.631 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.002 local terms energy: -142.723021 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -540.880448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.880448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.082252 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.002 local terms energy: -127.502020 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.879 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -603.238478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.238478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.509643 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.244 local terms energy: -168.482652 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -602.914676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.929613 (E_RNA) where: Base-Base interactions energy: -440.920 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.001 local terms energy: -162.008810 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.574 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: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -610.409497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.772559 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.001 local terms energy: -166.636976 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -589.231572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437455 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.007 local terms energy: -160.958630 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.371 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -589.519497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.519497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997393 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.003 local terms energy: -166.384356 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.478 (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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -572.156802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.156802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.499508 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.004 local terms energy: -145.957305 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.122 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -563.602116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.773844 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.281 local terms energy: -148.375837 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.798 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -517.228396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.228396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.471223 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -149.863 Base-Backbone interact. energy: 4.755 local terms energy: -138.340749 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -542.081168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.081168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897210 (E_RNA) where: Base-Base interactions energy: -398.456 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.807 local terms energy: -143.633853 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -554.459655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565475 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.913 local terms energy: -144.791183 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -604.349382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576716 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.008 local terms energy: -168.928533 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -52.082 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -602.790906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874395 (E_RNA) where: Base-Base interactions energy: -448.931 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.001 local terms energy: -153.942082 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.251 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -588.431465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.431465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799843 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.002 local terms energy: -153.680958 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -596.489721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.489721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.794205 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.085 local terms energy: -153.113462 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.251 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -593.073827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.073827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274892 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.003 local terms energy: -159.002736 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.628 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -581.579173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582853 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.001 local terms energy: -153.228946 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.346 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -570.205827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.205827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362506 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.002 local terms energy: -157.344181 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -549.825347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.825347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.055365 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.003 local terms energy: -136.337026 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.819 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -504.192005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.192005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.432083 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -142.795 Base-Backbone interact. energy: 1.815 local terms energy: -116.233166 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -41.497 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: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -545.518726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.518726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.844845 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.023 local terms energy: -128.709749 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -47.837 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -614.659184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.659184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.753954 (E_RNA) where: Base-Base interactions energy: -449.433 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.004 local terms energy: -165.317634 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -594.847421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.847421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043689 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.003 local terms energy: -163.473257 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -598.731470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102593 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.005 local terms energy: -158.393313 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.442 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -579.319760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543161 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.164 local terms energy: -152.631107 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.981 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -593.479722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.479722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602713 (E_RNA) where: Base-Base interactions energy: -436.230 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.004 local terms energy: -157.368719 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -574.028709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.028709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859810 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.253 local terms energy: -156.202156 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -563.326657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815903 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.002 local terms energy: -143.780655 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.989 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -558.243183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990321 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.037 local terms energy: -145.852365 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -553.916921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.916921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452716 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.001 local terms energy: -144.999161 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -44.387 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -496.808235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.808235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.830185 (E_RNA) where: Base-Base interactions energy: -365.592 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.567 local terms energy: -131.671812 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -613.315450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.315450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.575506 (E_RNA) where: Base-Base interactions energy: -455.433 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.001 local terms energy: -158.141770 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -602.729846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162869 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.003 local terms energy: -162.858221 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.033 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -593.768328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.768328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.213031 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.007 local terms energy: -165.057971 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -586.171449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497552 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -155.986749 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -577.190696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622215 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.006 local terms energy: -149.034064 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -574.481788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887328 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.001 local terms energy: -152.094803 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -570.699494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.884112 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.001 local terms energy: -142.791722 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -566.652730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.652730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099857 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.050 local terms energy: -153.077134 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -557.316951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869836 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.002 local terms energy: -150.379837 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -492.384663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.384663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.229174 (E_RNA) where: Base-Base interactions energy: -355.084 where: short stacking energy: -130.108 Base-Backbone interact. energy: 1.197 local terms energy: -139.342491 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -621.591082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.591082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.708077 (E_RNA) where: Base-Base interactions energy: -444.495 where: short stacking energy: -170.771 Base-Backbone interact. energy: 2.280 local terms energy: -179.492118 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -609.462007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.462007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.818941 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.003 local terms energy: -168.449578 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -51.241 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: 324 Temperature: 1.000000 Total energy: -599.263205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.263205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738687 (E_RNA) where: Base-Base interactions energy: -423.972 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.003 local terms energy: -176.056807 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -579.110739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353674 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.000 local terms energy: -156.115174 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -592.984455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179508 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.002 local terms energy: -160.464321 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -569.781543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.299257 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.002 local terms energy: -148.401092 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -566.948545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.948545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427843 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.004 local terms energy: -139.730162 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -48.065 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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -561.369979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.525479 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.305 local terms energy: -140.872204 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -560.177912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.449723 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.001 local terms energy: -136.052083 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -50.007 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: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -497.666181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.666181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.263356 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -143.607 Base-Backbone interact. energy: 3.385 local terms energy: -115.736090 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -36.897 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -609.137697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.137697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.437352 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.000 local terms energy: -173.052759 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -606.468428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.468428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591354 (E_RNA) where: Base-Base interactions energy: -450.344 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.001 local terms energy: -156.246470 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -52.331 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -597.686277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897445 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.001 local terms energy: -167.767651 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -583.158162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.158162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.382639 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.010 local terms energy: -152.124033 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -582.846131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.846131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989503 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.001 local terms energy: -161.214735 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.313 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -568.166006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.512651 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.001 local terms energy: -152.387443 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -563.754136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.742679 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.304 local terms energy: -150.066308 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.075 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -567.172694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466894 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.022 local terms energy: -141.269785 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -49.375 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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -561.846077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001292 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.003 local terms energy: -155.054784 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.356 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -510.777779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.777779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.886832 (E_RNA) where: Base-Base interactions energy: -375.574 where: short stacking energy: -143.760 Base-Backbone interact. energy: 1.896 local terms energy: -140.208394 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.557308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.557308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.770854 (E_RNA) where: Base-Base interactions energy: -445.517 where: short stacking energy: -175.533 Base-Backbone interact. energy: -0.041 local terms energy: -161.213050 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -604.178964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.178964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.395673 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.001 local terms energy: -160.264498 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -593.116181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340897 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.001 local terms energy: -155.562969 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -583.462190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866327 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.042 local terms energy: -156.202794 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -577.556990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159793 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.017 local terms energy: -149.824252 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.645 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -566.377776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718867 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.002 local terms energy: -144.239241 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.201 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -555.381302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903946 (E_RNA) where: Base-Base interactions energy: -405.317 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.322 local terms energy: -150.265176 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -46.730 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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -572.567244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976692 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.001 local terms energy: -153.201032 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.710 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -557.848004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.848004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084054 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.240 local terms energy: -135.823404 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -47.683 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -507.925273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.925273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.206814 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -139.681 Base-Backbone interact. energy: 2.188 local terms energy: -136.428544 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -41.032 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: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -610.938216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267022 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.002 local terms energy: -169.618511 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -609.596527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.037054 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.000 local terms energy: -168.222511 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -599.112548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.112548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.237089 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.001 local terms energy: -163.536311 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.302 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -588.106167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.106167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272396 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.001 local terms energy: -160.386679 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -593.357499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471735 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.123 local terms energy: -155.159865 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -572.901823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163394 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -167.030 Base-Backbone interact. energy: 0.248 local terms energy: -142.802911 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -548.733073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.733073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834241 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.028 local terms energy: -133.117058 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -565.079491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.479493 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.041 local terms energy: -141.390368 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.027 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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -559.596254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.650031 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.001 local terms energy: -141.605405 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.694 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -484.641124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.641124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.603001 (E_RNA) where: Base-Base interactions energy: -360.969 where: short stacking energy: -136.063 Base-Backbone interact. energy: 0.228 local terms energy: -128.862096 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -608.577452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.577452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890081 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.001 local terms energy: -167.265479 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.426 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -609.911162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.911162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.721167 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -175.160 Base-Backbone interact. energy: -0.007 local terms energy: -171.982736 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -595.742165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100377 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.004 local terms energy: -159.549149 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -594.716620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799687 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.005 local terms energy: -163.232002 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -51.298 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: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -580.118048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.207823 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.001 local terms energy: -151.373529 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -571.796699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.796699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902799 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.001 local terms energy: -137.913338 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -47.990 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -566.174596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.452260 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.004 local terms energy: -147.727656 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -561.589871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665308 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.016 local terms energy: -148.576252 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.054 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -572.228397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591516 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.076 local terms energy: -150.818111 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.191 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: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -481.716910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.716910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.614501 (E_RNA) where: Base-Base interactions energy: -364.856 where: short stacking energy: -130.363 Base-Backbone interact. energy: 0.154 local terms energy: -117.912708 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -608.289539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.390847 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.001 local terms energy: -166.556167 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -50.924 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -599.148948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225281 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.010 local terms energy: -159.001615 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -602.096269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.196237 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.282 local terms energy: -160.191495 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -51.396 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -587.809273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.809273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196755 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.004 local terms energy: -151.488335 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -577.439247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683116 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.052 local terms energy: -148.633856 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -577.360328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.360328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012332 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -164.752 Base-Backbone interact. energy: -1.161 local terms energy: -151.317849 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -569.967392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104006 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.003 local terms energy: -147.741083 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -47.540 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: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -563.795218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.795218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.342237 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.003 local terms energy: -147.259381 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -546.778077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.778077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.285842 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -152.484 Base-Backbone interact. energy: 0.471 local terms energy: -147.000329 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.259 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -489.726610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.726610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.612080 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -138.581 Base-Backbone interact. energy: 4.226 local terms energy: -122.788796 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 4.885 (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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.090186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186628 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.122 local terms energy: -173.082862 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -600.327504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581536 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.006 local terms energy: -165.557917 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.124505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.124505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452249 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -159.758421 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -600.376157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.376157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679420 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.001 local terms energy: -162.284999 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -578.124265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.124265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.687388 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.002 local terms energy: -157.847934 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -574.545267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.866313 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.593 local terms energy: -153.281130 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -581.354156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.354156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601125 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.047 local terms energy: -157.477456 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -558.903657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.903657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.252607 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.243 local terms energy: -143.732010 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -548.074975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981454 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.169 local terms energy: -142.864532 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -481.759481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.759481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.397611 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.637 local terms energy: -134.710799 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -604.832202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.832202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260920 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.001 local terms energy: -166.860239 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -595.091686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.181703 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.065 local terms energy: -154.953994 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -46.824 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -602.225097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432411 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -177.371 Base-Backbone interact. energy: -0.280 local terms energy: -159.343879 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.542 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -609.840499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.840499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.233948 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.003 local terms energy: -165.970704 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -589.361788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.361788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616829 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.003 local terms energy: -165.924853 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.138 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -581.554269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.062517 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.282 local terms energy: -150.327876 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -570.991469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178696 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.022 local terms energy: -152.470622 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.253 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -537.800870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.896593 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.651 local terms energy: -135.348960 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -552.255476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.255476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.362579 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.000 local terms energy: -131.954470 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -46.768 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -499.413677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.413677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.355257 (E_RNA) where: Base-Base interactions energy: -366.440 where: short stacking energy: -136.922 Base-Backbone interact. energy: 0.051 local terms energy: -134.966908 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.228660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.228660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592888 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.045 local terms energy: -165.469844 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -598.668624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.668624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894420 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.001 local terms energy: -161.047678 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -602.554393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.554393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747159 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.001 local terms energy: -161.022909 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -585.786589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.786589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.093660 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.002 local terms energy: -158.047768 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -584.596035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776431 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.588 local terms energy: -152.790650 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.141 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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -578.141611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.599055 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.000 local terms energy: -153.472797 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -567.100158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544814 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.000 local terms energy: -154.084482 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -545.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295265 (E_RNA) where: Base-Base interactions energy: -402.673 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.011 local terms energy: -142.611211 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.313 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -555.076542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.076542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.655424 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.006 local terms energy: -140.465064 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -494.975545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.975545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.915966 (E_RNA) where: Base-Base interactions energy: -362.744 where: short stacking energy: -140.275 Base-Backbone interact. energy: 0.360 local terms energy: -137.532057 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -605.867152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.867152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.985128 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.002 local terms energy: -167.832394 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -608.031966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.031966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154115 (E_RNA) where: Base-Base interactions energy: -445.983 where: short stacking energy: -175.878 Base-Backbone interact. energy: -0.003 local terms energy: -162.985622 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -593.455783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.455783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612433 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.001 local terms energy: -160.352435 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.339 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: 333 Temperature: 1.050000 Total energy: -590.766045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.766045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.980891 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.005 local terms energy: -156.355235 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -587.010348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495235 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.001 local terms energy: -147.537989 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -49.112 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -575.036839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.036839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405774 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.002 local terms energy: -153.446166 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.152 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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -568.679209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891453 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.002 local terms energy: -150.145027 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.189 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: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -557.443355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660243 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.630 local terms energy: -146.333002 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -545.794195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.794195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.427841 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.008 local terms energy: -147.352602 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -511.030094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.030094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.329718 (E_RNA) where: Base-Base interactions energy: -376.773 where: short stacking energy: -137.187 Base-Backbone interact. energy: 2.662 local terms energy: -138.218794 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 1.300 (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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -607.675679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.675679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.675679 (E_RNA) where: Base-Base interactions energy: -446.709 where: short stacking energy: -176.453 Base-Backbone interact. energy: -0.002 local terms energy: -163.558225 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -608.778484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.000202 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.188 local terms energy: -174.148391 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -605.137166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662894 (E_RNA) where: Base-Base interactions energy: -441.649 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.056 local terms energy: -163.958379 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -52.618 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: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -581.279203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541446 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.001 local terms energy: -154.155089 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.826 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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -585.122451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450708 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.001 local terms energy: -157.456798 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -574.040979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.040979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.287629 (E_RNA) where: Base-Base interactions energy: -429.559 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.280 local terms energy: -144.447982 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -571.927501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.927501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118330 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.001 local terms energy: -140.093813 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -48.151 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -564.783928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082355 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.001 local terms energy: -139.076315 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.598 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -571.836936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.836936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348761 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.249 local terms energy: -157.258003 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.512 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -481.205515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.205515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.841740 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -130.508 Base-Backbone interact. energy: 1.933 local terms energy: -133.964375 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -606.733643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.763299 (E_RNA) where: Base-Base interactions energy: -440.468 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.239 local terms energy: -166.415748 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -600.475833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.475833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684967 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.000 local terms energy: -161.092844 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -601.046242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.046242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457237 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.230 local terms energy: -160.309304 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.745 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -585.797386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042062 (E_RNA) where: Base-Base interactions energy: -430.444 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.043 local terms energy: -155.555233 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -49.732 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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -570.091667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224149 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.221 local terms energy: -139.538872 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.766 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -574.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301807 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.001 local terms energy: -151.853785 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -50.288 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -562.204887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.204887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534771 (E_RNA) where: Base-Base interactions energy: -412.042 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.000 local terms energy: -150.492296 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -567.391931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.804152 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.009 local terms energy: -150.615795 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -551.760198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.760198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278368 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.124 local terms energy: -140.193707 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -500.306206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.306206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.600809 (E_RNA) where: Base-Base interactions energy: -370.469 where: short stacking energy: -134.337 Base-Backbone interact. energy: 0.533 local terms energy: -134.458773 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -607.714720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976831 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.001 local terms energy: -169.046545 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -605.410143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.410143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.956302 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.125 local terms energy: -165.305566 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -599.429694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863659 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.085 local terms energy: -158.158143 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.895 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: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -604.310487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.003079 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.163 local terms energy: -172.307940 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.738 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: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -584.423808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.423808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585666 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.052 local terms energy: -152.717317 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.700 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -570.114972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.114972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538716 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.001 local terms energy: -150.761900 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.214 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -577.218494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.218494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.688881 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.001 local terms energy: -148.444786 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -571.681668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.999856 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.122 local terms energy: -153.299946 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -553.947646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355496 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.004 local terms energy: -141.716869 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -476.742657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.742657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281585 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -127.796 Base-Backbone interact. energy: 0.816 local terms energy: -117.566353 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -606.399093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.399093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461782 (E_RNA) where: Base-Base interactions energy: -445.376 where: short stacking energy: -175.787 Base-Backbone interact. energy: -0.001 local terms energy: -161.084703 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -599.318464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.625856 (E_RNA) where: Base-Base interactions energy: -435.712 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.007 local terms energy: -164.663919 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -590.368588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792697 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.000 local terms energy: -156.834540 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -47.305 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: 337 Temperature: 1.050000 Total energy: -589.782806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.782806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.084131 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.003 local terms energy: -160.607332 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -587.509737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.509737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.686409 (E_RNA) where: Base-Base interactions energy: -430.693 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.002 local terms energy: -156.991876 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.863 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -573.446617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088619 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.001 local terms energy: -150.143162 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -561.666611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.989057 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.002 local terms energy: -145.169670 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -49.276 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -578.053234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.053234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507923 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.009 local terms energy: -152.669917 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -560.279099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.279099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650858 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.016 local terms energy: -145.539495 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -494.331722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.331722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.411230 (E_RNA) where: Base-Base interactions energy: -368.071 where: short stacking energy: -140.300 Base-Backbone interact. energy: 1.895 local terms energy: -132.235403 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -614.945777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.945777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.049934 (E_RNA) where: Base-Base interactions energy: -449.062 where: short stacking energy: -177.188 Base-Backbone interact. energy: -0.001 local terms energy: -165.987271 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.037 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -598.209458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280094 (E_RNA) where: Base-Base interactions energy: -433.030 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.001 local terms energy: -165.248393 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.408 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.932834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383308 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.298 local terms energy: -160.463057 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -585.067341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295124 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.001 local terms energy: -150.608015 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.512 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -578.653662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.653662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176683 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.003 local terms energy: -146.646091 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.334 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -573.153882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692786 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.251 local terms energy: -147.372736 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.398 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -566.765587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.765587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.004644 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.015 local terms energy: -146.733529 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.972 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: 338 Temperature: 1.250000 Total energy: -565.944633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.944633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385448 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.001 local terms energy: -152.451924 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -48.073 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -553.372092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.372092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.610234 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.001 local terms energy: -142.006871 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -494.385422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.385422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903933 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -138.431 Base-Backbone interact. energy: 1.148 local terms energy: -121.176713 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -36.812 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: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -606.276658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.276658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424526 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.000 local terms energy: -171.299158 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -50.906 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: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -598.300073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395908 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -175.183 Base-Backbone interact. energy: -0.249 local terms energy: -157.208314 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.425 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -597.434779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561024 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.003 local terms energy: -159.000899 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.530 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: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -587.102053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221253 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -145.890991 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -583.620379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.336368 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.000 local terms energy: -165.015337 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -567.100750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481056 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.006 local terms energy: -142.869831 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -558.892672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.494221 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.001 local terms energy: -149.443743 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -559.470061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.470061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.609713 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.001 local terms energy: -140.221559 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -552.954285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.954285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252010 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.009 local terms energy: -142.692013 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.238 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -489.050214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.050214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.502425 (E_RNA) where: Base-Base interactions energy: -374.847 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.024 local terms energy: -119.631317 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -614.418053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.418053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.506688 (E_RNA) where: Base-Base interactions energy: -445.150 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.041 local terms energy: -169.315222 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -605.829284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.892401 (E_RNA) where: Base-Base interactions energy: -449.021 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.003 local terms energy: -156.869065 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -595.377083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.377083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.534193 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.001 local terms energy: -153.623571 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.578 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -591.752120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.752120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890920 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -172.747 Base-Backbone interact. energy: -0.005 local terms energy: -152.690171 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -578.470008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.470008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.792317 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.239 local terms energy: -157.585908 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -52.066 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: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -574.262169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.375138 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.001 local terms energy: -154.158009 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.418 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: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -575.643624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.643624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049057 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.004 local terms energy: -156.774130 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -560.620774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.620774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.822652 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.001 local terms energy: -135.735941 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -543.528725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.528725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.613863 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.005 local terms energy: -130.783045 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -47.657 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -490.265053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.265053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.699046 (E_RNA) where: Base-Base interactions energy: -361.840 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.939 local terms energy: -130.919412 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 3.434 (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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -605.504535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.504535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592514 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.000 local terms energy: -165.740321 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -598.734710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852308 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -160.720232 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.880 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -595.142932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751344 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -173.328 Base-Backbone interact. energy: -0.001 local terms energy: -156.978380 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.371 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: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -581.992347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209789 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.013 local terms energy: -158.405224 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -591.428759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077530 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.003 local terms energy: -164.731018 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -569.180340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.813381 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.000 local terms energy: -148.507526 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -47.876 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -565.598521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852659 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.239 local terms energy: -152.051344 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.085 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -551.162312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.162312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.762988 (E_RNA) where: Base-Base interactions energy: -405.088 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.003 local terms energy: -146.671323 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -566.696108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.696108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989872 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.012 local terms energy: -148.383899 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -485.420750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.420750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.300812 (E_RNA) where: Base-Base interactions energy: -371.209 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.146 local terms energy: -114.945970 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.766839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.766839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.797254 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.000 local terms energy: -163.338524 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -612.271240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.271240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395076 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.003 local terms energy: -170.576239 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -51.750 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: 342 Temperature: 1.000000 Total energy: -593.081560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176140 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.005 local terms energy: -158.729406 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -587.758175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924659 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.004 local terms energy: -157.570449 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -580.824143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.907825 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.002 local terms energy: -150.113369 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -574.317582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.672766 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.045 local terms energy: -151.113665 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -556.322286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004907 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.005 local terms energy: -150.707939 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -568.221327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.221327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710799 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.000 local terms energy: -150.699896 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.810 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: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -567.957240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070664 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.412 local terms energy: -149.902633 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -51.359 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: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -466.373881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.373881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.199110 (E_RNA) where: Base-Base interactions energy: -347.847 where: short stacking energy: -129.677 Base-Backbone interact. energy: 0.792 local terms energy: -121.144487 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -606.525752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.525752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.796248 (E_RNA) where: Base-Base interactions energy: -448.645 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.001 local terms energy: -158.150408 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -603.085430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.085430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.480922 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.004 local terms energy: -165.403468 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -597.018275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.018275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.440086 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.002 local terms energy: -159.899326 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -600.012460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.143363 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -167.275437 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -52.046 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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -573.952613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.952613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129238 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.136 local terms energy: -149.744547 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -561.728861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087814 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.002 local terms energy: -147.609288 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -568.801578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.801578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761228 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.021 local terms energy: -148.083303 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -558.326113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.326113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.026794 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.002 local terms energy: -141.268993 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -553.770534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.285502 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.001 local terms energy: -149.369615 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.866 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: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -466.890831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.890831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.820210 (E_RNA) where: Base-Base interactions energy: -347.328 where: short stacking energy: -129.043 Base-Backbone interact. energy: -0.973 local terms energy: -120.519481 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.598388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.598388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.706516 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.043 local terms energy: -173.879266 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -600.931289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095774 (E_RNA) where: Base-Base interactions energy: -441.700 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.002 local terms energy: -159.393718 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.560 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -597.915563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048388 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.000 local terms energy: -166.485441 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -583.735216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.735216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.907042 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.029 local terms energy: -158.850994 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -569.666338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815560 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.052 local terms energy: -145.762075 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.352 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -569.443911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.443911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.592231 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.003 local terms energy: -152.205223 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -582.824044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.207573 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.001 local terms energy: -156.074924 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -557.612419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.054907 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.001 local terms energy: -148.539548 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -546.726702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.604420 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.002 local terms energy: -139.802688 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -471.196963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.196963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.101702 (E_RNA) where: Base-Base interactions energy: -352.901 where: short stacking energy: -131.339 Base-Backbone interact. energy: 0.947 local terms energy: -123.147005 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 3.905 (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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -605.245413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.278134 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.001 local terms energy: -157.880897 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -595.266432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.266432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568087 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.004 local terms energy: -158.053539 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -597.858571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.858571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.895088 (E_RNA) where: Base-Base interactions energy: -439.602 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.001 local terms energy: -158.488552 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -585.903182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290262 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.042 local terms energy: -150.465902 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -588.205146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.205146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309516 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.003 local terms energy: -166.038334 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -560.768036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.070678 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.129 local terms energy: -151.132290 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -46.766 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -556.568737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.568737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.882696 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.001 local terms energy: -155.222129 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -565.588830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.840790 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.001 local terms energy: -133.618463 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -554.594214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.594214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996569 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.007 local terms energy: -148.735424 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -46.377 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: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -460.788375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.788375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.825199 (E_RNA) where: Base-Base interactions energy: -342.317 where: short stacking energy: -132.425 Base-Backbone interact. energy: -0.287 local terms energy: -121.220842 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 3.037 (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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -603.633963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.633963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951494 (E_RNA) where: Base-Base interactions energy: -441.944 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.005 local terms energy: -162.001773 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -603.747929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.009680 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -175.963 Base-Backbone interact. energy: -0.246 local terms energy: -162.384444 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -601.855536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.855536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201862 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.002 local terms energy: -166.473489 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -582.661324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.661324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.927856 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.001 local terms energy: -160.404918 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.911 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -576.580432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.580432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784690 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.006 local terms energy: -148.743909 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.990 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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -565.243464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.243464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751515 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.860 local terms energy: -147.539264 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -571.344906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809013 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.001 local terms energy: -149.360865 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -559.543312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.543312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.954413 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.004 local terms energy: -150.944406 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -549.355186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.355186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.895417 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.042 local terms energy: -135.417138 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -476.999526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.999526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.973191 (E_RNA) where: Base-Base interactions energy: -348.817 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.346 local terms energy: -131.810003 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -604.337259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.337259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.879683 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.001 local terms energy: -160.400189 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.564 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -601.349117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.691771 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -165.620180 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -49.781 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -596.310306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.714657 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.002 local terms energy: -156.797963 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -581.673554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953364 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.010 local terms energy: -154.104457 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -577.446799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835441 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.001 local terms energy: -150.496730 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -565.684921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.684921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.320219 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.279 local terms energy: -146.583745 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -559.463708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.463708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720886 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.426 local terms energy: -139.120452 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -561.655759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.655759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208957 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.166 local terms energy: -148.785627 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -541.672746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.672746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.125815 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.002 local terms energy: -140.579303 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -480.238826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.238826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.226322 (E_RNA) where: Base-Base interactions energy: -356.268 where: short stacking energy: -137.497 Base-Backbone interact. energy: 1.734 local terms energy: -128.692423 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.178877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.297420 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.001 local terms energy: -166.807281 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -601.398443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786276 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.000 local terms energy: -161.178652 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.666425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755993 (E_RNA) where: Base-Base interactions energy: -445.841 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.001 local terms energy: -151.914254 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -587.067045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.067045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.260669 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.125 local terms energy: -154.477915 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -586.300887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963158 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.001 local terms energy: -152.323504 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -565.138512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.138512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.214583 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.003 local terms energy: -145.671703 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -569.075418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.075418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415180 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.004 local terms energy: -140.221006 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -558.206867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546332 (E_RNA) where: Base-Base interactions energy: -414.117 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.030 local terms energy: -144.398461 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.202 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -545.705653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.705653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.358696 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.290 local terms energy: -138.421972 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -491.014884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.014884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.401968 (E_RNA) where: Base-Base interactions energy: -372.016 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.370 local terms energy: -119.015873 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -38.129 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -604.414253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615556 (E_RNA) where: Base-Base interactions energy: -446.529 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.002 local terms energy: -158.084182 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -601.354540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495547 (E_RNA) where: Base-Base interactions energy: -444.149 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.346308 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.313 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: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -600.196074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.291856 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -156.287631 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -585.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772328 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.000 local terms energy: -153.593093 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -582.700538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950232 (E_RNA) where: Base-Base interactions energy: -433.905 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.001 local terms energy: -149.044422 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -579.193191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347990 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.006 local terms energy: -153.985557 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.155 (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: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -558.287120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.287120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553906 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.017 local terms energy: -133.914966 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -43.738 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -559.999138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.999138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.272058 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.003 local terms energy: -145.353185 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -49.071 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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -571.407687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.407687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873993 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.021 local terms energy: -157.429803 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -460.124208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.124208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.960514 (E_RNA) where: Base-Base interactions energy: -352.160 where: short stacking energy: -131.536 Base-Backbone interact. energy: 0.498 local terms energy: -111.297885 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -606.146092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.146092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376579 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.001 local terms energy: -169.226015 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -597.333676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831423 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.001 local terms energy: -160.278727 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.262 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -599.169440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.169440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188953 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.005 local terms energy: -157.864885 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -582.832301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965655 (E_RNA) where: Base-Base interactions energy: -431.720 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.005 local terms energy: -151.240678 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.032998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.032998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.222528 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.004 local terms energy: -155.092560 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -47.904 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: 350 Temperature: 1.150000 Total energy: -582.043196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391695 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.002 local terms energy: -159.587220 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -563.639036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149731 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.006 local terms energy: -149.820367 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -552.306833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802758 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.215 local terms energy: -135.684845 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -462.987233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.987233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.455441 (E_RNA) where: Base-Base interactions energy: -353.065 where: short stacking energy: -131.723 Base-Backbone interact. energy: 3.585 local terms energy: -115.975549 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -543.007025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.357022 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.002 local terms energy: -135.015737 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.695 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.624463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.624463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.662818 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.238 local terms energy: -162.705909 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -600.685784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.685784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735964 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.012 local terms energy: -165.209706 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -589.815767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.093259 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.004 local terms energy: -158.985328 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -594.323815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.323815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.572213 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.001 local terms energy: -160.392587 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -578.238452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.238452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464075 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.001 local terms energy: -146.316622 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -586.840772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041444 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.001 local terms energy: -149.814556 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.769 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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -572.936061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.936061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.231614 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.041 local terms energy: -144.273970 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -50.684 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -476.741071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.741071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.488129 (E_RNA) where: Base-Base interactions energy: -354.805 where: short stacking energy: -126.623 Base-Backbone interact. energy: 1.056 local terms energy: -123.739439 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -542.504151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.504151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.956605 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.008 local terms energy: -141.328702 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -47.942 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: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -544.481252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.481252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.662735 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.002 local terms energy: -129.203826 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -49.055 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -600.969214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.969214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067603 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.000 local terms energy: -160.042475 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -603.899266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.899266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644574 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.412 local terms energy: -169.349022 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.048 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -594.186636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419449 (E_RNA) where: Base-Base interactions energy: -427.572 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.002 local terms energy: -168.695199 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -590.453851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.453851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638325 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.001 local terms energy: -163.716709 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -580.563885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.851445 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.000 local terms energy: -156.565002 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -572.885665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.171516 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.004 local terms energy: -151.408347 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -562.616217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.616217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.407429 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.009 local terms energy: -146.330144 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -49.819 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -475.291743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.291743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.392670 (E_RNA) where: Base-Base interactions energy: -353.633 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.199 local terms energy: -122.560973 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -555.163454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.163454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.745472 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.123 local terms energy: -144.227166 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -542.942509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.942509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718695 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.256 local terms energy: -140.203228 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -48.494 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -605.927455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.927455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001813 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.001 local terms energy: -162.810921 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.074 (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: 353 Temperature: 0.950000 Total energy: -595.778071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.778071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.893108 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.000 local terms energy: -157.390214 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -595.541318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.541318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983335 (E_RNA) where: Base-Base interactions energy: -440.013 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.000 local terms energy: -155.969647 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -587.858808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.858808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257666 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.001 local terms energy: -148.258232 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -51.432 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -579.160609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.160609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.305759 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.042 local terms energy: -150.644306 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.532 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: 353 Temperature: 1.150000 Total energy: -575.574330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.574330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695074 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.001 local terms energy: -150.217462 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.699 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -568.790513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113948 (E_RNA) where: Base-Base interactions energy: -420.743 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.010 local terms energy: -148.360681 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -48.940 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -556.826942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.283000 (E_RNA) where: Base-Base interactions energy: -411.987 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.001 local terms energy: -145.295342 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -47.207 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: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -483.326017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.326017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.861124 (E_RNA) where: Base-Base interactions energy: -361.513 where: short stacking energy: -124.854 Base-Backbone interact. energy: 0.204 local terms energy: -122.552270 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -532.774145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.774145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.111297 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.005 local terms energy: -117.648587 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -600.560933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943942 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.000 local terms energy: -160.169561 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -47.457 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: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -605.131643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.131643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.446201 (E_RNA) where: Base-Base interactions energy: -445.346 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.001 local terms energy: -160.278699 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -600.782691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.266722 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.002 local terms energy: -169.206573 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -600.465068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.465068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580287 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.000 local terms energy: -165.145157 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -576.683271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917995 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.014 local terms energy: -154.895880 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -577.026223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216881 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.240 local terms energy: -155.933683 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.491 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: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -563.119186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.119186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559228 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.013 local terms energy: -152.719057 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.808 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -567.512177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670334 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.003 local terms energy: -139.065481 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.236 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -532.640340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.204340 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.048 local terms energy: -146.949957 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -45.473 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -457.013751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.013751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.619668 (E_RNA) where: Base-Base interactions energy: -342.550 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.267 local terms energy: -117.802223 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -609.776762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.776762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.866216 (E_RNA) where: Base-Base interactions energy: -446.382 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.000 local terms energy: -163.484195 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -595.110019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.110019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209225 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.002 local terms energy: -156.341620 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.322 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -587.633339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827450 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.003 local terms energy: -159.943052 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -47.260 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -593.666550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.666550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105374 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.002 local terms energy: -161.807029 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -584.804650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.804650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931057 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.304 local terms energy: -160.712035 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.654 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -566.676500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.676500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.823026 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.001 local terms energy: -148.674943 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -566.162295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877757 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.003 local terms energy: -149.319549 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -46.824 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -558.957263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.957263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.429640 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.002 local terms energy: -146.388150 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -530.323590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.323590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.202968 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.001 local terms energy: -134.721695 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -470.531602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.531602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.272877 (E_RNA) where: Base-Base interactions energy: -350.824 where: short stacking energy: -129.596 Base-Backbone interact. energy: -0.534 local terms energy: -121.915349 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -605.381915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.381915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477850 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.001 local terms energy: -166.670318 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -605.352134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.416925 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.003 local terms energy: -165.108375 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -594.377209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.377209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519163 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.000 local terms energy: -156.004713 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -596.533012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.533012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774851 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.002 local terms energy: -158.321826 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.365 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: 356 Temperature: 1.100000 Total energy: -581.768352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.768352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372724 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.085 local terms energy: -150.461220 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -568.241023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.737850 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.217 local terms energy: -147.877425 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -570.834939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587460 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.041 local terms energy: -151.348638 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -50.283 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: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -561.390122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.607582 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -161.011 Base-Backbone interact. energy: 0.714 local terms energy: -144.327684 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -536.786713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.786713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.172383 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.014 local terms energy: -129.670422 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -484.547988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.547988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.675772 (E_RNA) where: Base-Base interactions energy: -360.197 where: short stacking energy: -119.192 Base-Backbone interact. energy: 2.740 local terms energy: -130.219173 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -601.904422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.904422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.007422 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.290 local terms energy: -162.315290 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.973 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -599.628501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096427 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.004 local terms energy: -164.908170 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -594.899541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468320 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.002 local terms energy: -162.961812 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -50.011 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -573.882504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.882504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007636 (E_RNA) where: Base-Base interactions energy: -423.368 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.370 local terms energy: -150.269855 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -586.601085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132224 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.001 local terms energy: -160.232938 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -51.287 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -583.077323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.077323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.233260 (E_RNA) where: Base-Base interactions energy: -434.658 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.002 local terms energy: -148.573297 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -564.434398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728508 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.001 local terms energy: -139.314163 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -540.402129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.402129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.836764 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.010 local terms energy: -130.521893 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -558.593257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794602 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.010 local terms energy: -151.802969 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -494.210302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.210302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.347278 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.636 local terms energy: -135.454434 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 2.137 (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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -603.801986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.801986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854385 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.006 local terms energy: -161.217095 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -602.171150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.172590 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.123 local terms energy: -165.459009 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -592.559859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.758442 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.001 local terms energy: -156.549760 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -585.880342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.880342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982492 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.575 local terms energy: -146.546860 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.454 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -591.159609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.159609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320321 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.003 local terms energy: -151.065662 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -50.605 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -573.600615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363595 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.167 local terms energy: -145.584414 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -566.949945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.949945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.228510 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.001 local terms energy: -148.345211 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -565.173605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.173605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624645 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.214 local terms energy: -142.602274 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -551.911125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.496221 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.018 local terms energy: -141.500083 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -495.004435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.004435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.696015 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -140.591 Base-Backbone interact. energy: 3.601 local terms energy: -126.164409 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -610.434335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.434335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.620573 (E_RNA) where: Base-Base interactions energy: -453.671 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.239 local terms energy: -156.710483 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.562 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -593.364656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718319 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.016 local terms energy: -170.513929 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.944 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.654415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841752 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.007 local terms energy: -159.800696 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -593.132231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.132231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.590896 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.239 local terms energy: -159.101325 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.761 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -591.747231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.847665 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.003 local terms energy: -162.933128 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.753 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -573.268413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.592208 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.003 local terms energy: -147.785288 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -567.656265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.656265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959747 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.001 local terms energy: -159.043235 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.774 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: 359 Temperature: 1.250000 Total energy: -564.266791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828103 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.006 local terms energy: -147.623350 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.562 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -549.999818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.999818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.337860 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.002 local terms energy: -146.239301 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.947 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -487.095331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.095331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.402789 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.745 local terms energy: -115.880056 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -602.877960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982407 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.001 local terms energy: -159.650068 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.067 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: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -599.555895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254193 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.000 local terms energy: -159.123904 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -598.551556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594162 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.002 local terms energy: -162.183085 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.558 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -586.926176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054595 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.002 local terms energy: -151.743202 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.101 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: 360 Temperature: 1.100000 Total energy: -583.542464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982783 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.006 local terms energy: -155.284734 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -576.689239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080821 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.001 local terms energy: -157.996139 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -567.753046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832961 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -149.863578 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.037 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -565.388600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.388600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551003 (E_RNA) where: Base-Base interactions energy: -431.819 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.002 local terms energy: -133.729882 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -47.387 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -549.267555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.449671 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.001 local terms energy: -139.500856 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -486.301507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.301507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.444864 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -138.109 Base-Backbone interact. energy: -0.205 local terms energy: -122.378365 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -604.764187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.764187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859924 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -168.753116 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.690532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864158 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.002 local terms energy: -156.173618 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.639 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: 361 Temperature: 1.000000 Total energy: -602.572153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.572153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120037 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.004 local terms energy: -167.192146 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.724 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -588.581315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.581315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859031 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.001 local terms energy: -165.274575 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -577.952918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.282406 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.001 local terms energy: -148.499834 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -50.104 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -579.075924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319747 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.004 local terms energy: -158.964193 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -46.692 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -571.258752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620851 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.005 local terms energy: -149.565387 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -567.847996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270731 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.006 local terms energy: -156.691052 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -564.985714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.327587 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -162.668 Base-Backbone interact. energy: 2.395 local terms energy: -157.445728 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -485.683081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.683081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.464584 (E_RNA) where: Base-Base interactions energy: -363.626 where: short stacking energy: -132.888 Base-Backbone interact. energy: 0.900 local terms energy: -123.739507 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -602.836642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050335 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.008 local terms energy: -162.409947 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -609.098109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.098109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480854 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.003 local terms energy: -167.418375 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -591.337578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.337578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535373 (E_RNA) where: Base-Base interactions energy: -433.379 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.001 local terms energy: -158.155944 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.158 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -590.944227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060933 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.001 local terms energy: -158.832970 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -586.716286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.716286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761765 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.004 local terms energy: -153.505016 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.101 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -583.653335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759678 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.002 local terms energy: -154.715946 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.848 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -566.213526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329010 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.014 local terms energy: -145.044040 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -576.329748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.329748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.719364 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.012 local terms energy: -145.477786 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -48.238 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: 362 Temperature: 1.300000 Total energy: -569.758735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.358298 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.024 local terms energy: -153.446581 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -486.862173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.862173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.633719 (E_RNA) where: Base-Base interactions energy: -366.797 where: short stacking energy: -137.208 Base-Backbone interact. energy: 1.083 local terms energy: -124.919634 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -605.602821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.602821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786601 (E_RNA) where: Base-Base interactions energy: -446.918 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.005 local terms energy: -158.862963 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -51.549 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -603.895494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.895494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993941 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.045 local terms energy: -168.759536 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -51.911 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -603.907343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.907343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.337532 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.001 local terms energy: -167.134002 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -597.768044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.172593 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.001 local terms energy: -169.975452 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.681 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: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -581.583206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168559 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.290 local terms energy: -146.160495 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.839 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -580.194707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.756469 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -163.270 Base-Backbone interact. energy: 0.587 local terms energy: -153.011771 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -571.547150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876767 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.006 local terms energy: -154.010767 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -570.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130707 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.003 local terms energy: -149.435283 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -51.818 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -555.036211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.036211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403027 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.016 local terms energy: -137.225970 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -46.894 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -502.720319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.720319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.613994 (E_RNA) where: Base-Base interactions energy: -380.421 where: short stacking energy: -136.461 Base-Backbone interact. energy: 2.399 local terms energy: -125.591776 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -602.304674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.407554 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.241 local terms energy: -163.321170 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.975 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -603.674109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.737139 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -173.226 Base-Backbone interact. energy: -0.002 local terms energy: -160.283256 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -599.318440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107038 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.000 local terms energy: -164.060943 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -588.594077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.594077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.023052 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.740 local terms energy: -163.022850 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -583.296940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.296940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626729 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.041 local terms energy: -154.635542 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.952 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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -571.210463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365652 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.003 local terms energy: -150.302111 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -575.527256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.527256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.789674 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.018 local terms energy: -151.274654 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -569.878095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.878095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.909493 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.002 local terms energy: -155.623018 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.031 (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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -555.645176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.645176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143898 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.062 local terms energy: -142.757784 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -510.736385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.736385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438261 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -143.142 Base-Backbone interact. energy: 3.589 local terms energy: -126.421246 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.918 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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -604.784922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.784922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038627 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.157 local terms energy: -164.487427 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -50.129 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: 365 Temperature: 0.950000 Total energy: -606.228742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247837 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.166 local terms energy: -172.131485 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -51.885 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: 365 Temperature: 1.000000 Total energy: -593.048449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423933 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.003 local terms energy: -155.178639 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.350741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512162 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.002 local terms energy: -152.245207 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -50.952 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -575.243047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.448828 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.001 local terms energy: -145.598200 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -581.330280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811784 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.009 local terms energy: -154.834873 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -565.211617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.682434 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -149.282057 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -570.788119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.126293 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.006 local terms energy: -148.446952 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.991 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: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -557.848235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.848235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.065011 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.001 local terms energy: -142.162029 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.221 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -503.112904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.112904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396881 (E_RNA) where: Base-Base interactions energy: -378.899 where: short stacking energy: -140.435 Base-Backbone interact. energy: 1.753 local terms energy: -127.251062 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 1.284 (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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -609.088599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.088599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.303536 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.003 local terms energy: -172.073350 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -601.490734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606326 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.014 local terms energy: -166.406455 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -599.639459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.845804 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.004 local terms energy: -159.461472 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.110 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -577.715788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875710 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.001 local terms energy: -160.490228 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.236 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: 366 Temperature: 1.100000 Total energy: -575.276325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431560 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.001 local terms energy: -149.577730 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.041 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -563.068779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.068779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.724153 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.002 local terms energy: -152.699473 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -580.706739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.706739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074957 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.003 local terms energy: -159.149996 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.840 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -567.872666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.195442 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.000 local terms energy: -149.017066 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.037 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: 366 Temperature: 1.300000 Total energy: -568.437096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.600520 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.003 local terms energy: -147.606243 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -47.534 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -503.260594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.260594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.039459 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -142.239 Base-Backbone interact. energy: 1.626 local terms energy: -125.239968 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -613.002595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.224251 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.239 local terms energy: -166.792294 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.669 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -601.812762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.812762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.037538 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.001 local terms energy: -162.804105 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -50.585 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: 367 Temperature: 1.000000 Total energy: -603.027536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476348 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.481764 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -52.737 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: 367 Temperature: 1.050000 Total energy: -566.541078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.947196 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.748 local terms energy: -150.033917 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -46.616 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -579.809735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179343 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.000 local terms energy: -162.481567 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.424 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -568.321409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795428 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.582 local terms energy: -150.791058 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -565.740936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.982278 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.001 local terms energy: -145.258521 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -48.203 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: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -564.045889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.045889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.290941 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.003 local terms energy: -152.837428 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.779 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: 367 Temperature: 1.300000 Total energy: -560.966328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.966328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434357 (E_RNA) where: Base-Base interactions energy: -406.371 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.001 local terms energy: -155.062165 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.519 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: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -498.694698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.694698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.240612 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -147.449 Base-Backbone interact. energy: 3.203 local terms energy: -125.266018 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -38.592 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -611.525649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.525649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570256 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.127 local terms energy: -169.101631 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -599.613814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835396 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.000 local terms energy: -168.905272 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -588.120275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.524040 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.001 local terms energy: -167.633183 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -591.895179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.091069 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.001 local terms energy: -160.104036 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -582.169562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.169562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362717 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.280 local terms energy: -149.323406 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.860 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: 368 Temperature: 1.150000 Total energy: -563.877918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258736 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.002 local terms energy: -147.430955 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -575.127566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644259 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.004 local terms energy: -159.442873 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -552.922807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.599550 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.003 local terms energy: -143.736189 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -551.459548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860999 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.042 local terms energy: -137.480399 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -46.455 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -510.326097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.326097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.405765 (E_RNA) where: Base-Base interactions energy: -376.989 where: short stacking energy: -140.610 Base-Backbone interact. energy: -1.078 local terms energy: -133.338462 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -602.557052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891477 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.002 local terms energy: -163.825383 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -614.776789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.776789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.853862 (E_RNA) where: Base-Base interactions energy: -449.013 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.858607 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -586.251834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.251834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.394776 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.001 local terms energy: -160.228893 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.437 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -584.160531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488152 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.000 local terms energy: -148.540737 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.872 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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -583.493327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821416 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.157 local terms energy: -164.090999 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -592.006099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.006099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122841 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.001 local terms energy: -154.489990 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.481 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -559.611308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751866 (E_RNA) where: Base-Base interactions energy: -413.150 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.005 local terms energy: -146.597096 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -561.378853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.378853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.907437 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.240 local terms energy: -139.573199 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -45.504 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: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -559.770539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341343 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.026 local terms energy: -139.595853 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -49.464 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -488.051974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.051974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.552043 (E_RNA) where: Base-Base interactions energy: -361.600 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.031 local terms energy: -127.921524 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -603.068718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.068718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290871 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.001 local terms energy: -164.483826 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.430991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.430991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587256 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.022 local terms energy: -156.561358 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -52.512 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.407821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723980 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.001 local terms energy: -154.866977 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -581.322893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629543 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.042 local terms energy: -151.212759 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -577.554372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.554372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099340 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -146.058079 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -48.534 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: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -585.629335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737732 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.003 local terms energy: -146.857086 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -557.603217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.603217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808240 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.009 local terms energy: -137.157936 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -48.659 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -554.982218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.710803 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.001 local terms energy: -141.600057 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.498 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -548.737197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.047228 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.002 local terms energy: -145.470078 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.807 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: 370 Temperature: 1.350000 Total energy: -484.507224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.507224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.205350 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -134.258 Base-Backbone interact. energy: -0.214 local terms energy: -130.856623 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -607.253934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.253934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.554423 (E_RNA) where: Base-Base interactions energy: -449.581 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.293 local terms energy: -157.784561 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.510000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.510000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.591873 (E_RNA) where: Base-Base interactions energy: -445.216 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.001 local terms energy: -157.374807 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.524191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036553 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.001 local terms energy: -154.037722 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.522 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: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -585.220673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361208 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.001 local terms energy: -151.373457 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -582.179258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.507918 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.242 local terms energy: -162.667785 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.506 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -584.442035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.442035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.685600 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.006 local terms energy: -155.162063 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -562.113112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.687756 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.079 local terms energy: -147.203517 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -46.951 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: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -565.456918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763445 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.006 local terms energy: -142.866684 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -48.765 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: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -576.442262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.622660 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.002 local terms energy: -141.938237 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -48.323 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -445.105774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.105774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.224033 (E_RNA) where: Base-Base interactions energy: -341.688 where: short stacking energy: -120.902 Base-Backbone interact. energy: 2.365 local terms energy: -109.068564 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -611.120273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.120273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.244643 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.001 local terms energy: -167.623093 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.893 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -605.904703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.904703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.190090 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.002 local terms energy: -166.816377 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.548 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: 372 Temperature: 1.000000 Total energy: -596.353264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766364 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -173.578 Base-Backbone interact. energy: -0.001 local terms energy: -157.748231 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -589.497971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892702 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.280 local terms energy: -161.454451 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -592.289392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.289392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559069 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.412 local terms energy: -154.951285 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -571.594438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960508 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.005 local terms energy: -142.574405 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -567.882893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243285 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.000 local terms energy: -154.289811 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -565.335798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657051 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.182 local terms energy: -140.161649 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -556.497999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614601 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.003 local terms energy: -146.927216 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.273 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -459.033874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.033874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.849562 (E_RNA) where: Base-Base interactions energy: -334.363 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.240 local terms energy: -128.861159 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 3.816 (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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -608.142065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.142065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281713 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.001 local terms energy: -166.250242 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.770186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015969 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.002 local terms energy: -167.707746 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.600 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -603.449798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.449798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999516 (E_RNA) where: Base-Base interactions energy: -436.905 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.122 local terms energy: -166.972653 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -594.105077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357770 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.005 local terms energy: -168.260985 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -49.491 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: 373 Temperature: 1.100000 Total energy: -583.096851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.096851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461944 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.006 local terms energy: -150.951307 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -47.855 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: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -580.602895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099368 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.001 local terms energy: -155.116380 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -565.503717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871050 (E_RNA) where: Base-Base interactions energy: -415.588 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.002 local terms energy: -150.281104 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.944 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -567.085011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113628 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.003 local terms energy: -143.266185 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -48.339 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -553.947432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.507254 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.003 local terms energy: -147.910846 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -48.957 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -461.120778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.120778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.453944 (E_RNA) where: Base-Base interactions energy: -354.429 where: short stacking energy: -128.986 Base-Backbone interact. energy: -0.289 local terms energy: -108.679462 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -609.657549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.657549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854408 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.634 local terms energy: -170.520941 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -600.125598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568311 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.017 local terms energy: -155.435716 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.737 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -594.442772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666311 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.002 local terms energy: -158.967240 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -592.577329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.041126 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.000 local terms energy: -159.364150 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -50.968 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: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -581.963999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361577 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.003 local terms energy: -150.254228 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -576.523908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.662314 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.584 local terms energy: -146.952175 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -567.187246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681346 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.001 local terms energy: -152.007293 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.436 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -555.499063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.499063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022782 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.006 local terms energy: -132.593129 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -47.253 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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -559.745606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726400 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.003 local terms energy: -149.653769 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -50.307 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: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -489.372389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.372389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.732184 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.593 local terms energy: -125.697074 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -604.423117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.423117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484561 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.002 local terms energy: -159.958461 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.456 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: 375 Temperature: 0.950000 Total energy: -603.697290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.697290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.925291 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.001 local terms energy: -169.763044 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -599.747046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276500 (E_RNA) where: Base-Base interactions energy: -446.984 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.002 local terms energy: -153.290397 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -586.743406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940731 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.003 local terms energy: -152.047254 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -589.250364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.250364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612795 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.001 local terms energy: -157.144196 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -579.958532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.958532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301356 (E_RNA) where: Base-Base interactions energy: -429.341 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.029 local terms energy: -150.931788 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -565.402907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.402907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.144311 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.159 local terms energy: -146.678380 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -548.155283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.155283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592977 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.003 local terms energy: -135.139206 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -567.180183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.180183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975414 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.004 local terms energy: -158.644096 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -479.694948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.694948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956135 (E_RNA) where: Base-Base interactions energy: -354.439 where: short stacking energy: -136.193 Base-Backbone interact. energy: -0.343 local terms energy: -126.174204 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -34.924 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -597.560125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.680529 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.001 local terms energy: -157.476067 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.835 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: 376 Temperature: 0.950000 Total energy: -593.469527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.469527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.661024 (E_RNA) where: Base-Base interactions energy: -444.618 where: short stacking energy: -176.132 Base-Backbone interact. energy: -0.001 local terms energy: -149.041701 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.459 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: 376 Temperature: 1.000000 Total energy: -593.566422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.950986 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.002 local terms energy: -155.827629 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -51.014 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -582.390473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.390473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522462 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.021 local terms energy: -163.268958 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.372 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -575.898662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131455 (E_RNA) where: Base-Base interactions energy: -418.542 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.020 local terms energy: -157.569371 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -48.040 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: 376 Temperature: 1.150000 Total energy: -585.098675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669671 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.001 local terms energy: -160.312756 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.670 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -559.636439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.715157 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.077 local terms energy: -134.466707 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -47.414 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: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -540.858030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.858030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.249658 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.002 local terms energy: -130.939301 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -497.116736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.116736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.711847 (E_RNA) where: Base-Base interactions energy: -380.554 where: short stacking energy: -134.685 Base-Backbone interact. energy: 0.813 local terms energy: -119.300459 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -552.078610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.287234 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.012 local terms energy: -143.634743 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.098 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -606.999137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.999137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.218544 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.281 local terms energy: -164.525100 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.283 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.376875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.376875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.464395 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.002 local terms energy: -167.506988 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -52.138 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -592.946238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.946238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345395 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.001 local terms energy: -154.979511 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -589.283403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605344 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.001 local terms energy: -162.189454 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -51.214 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -573.855319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.855319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052712 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.006 local terms energy: -152.054049 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -50.945 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: 377 Temperature: 1.150000 Total energy: -584.857858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.857858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971819 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.002 local terms energy: -153.878439 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.120 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -573.249792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473314 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.002 local terms energy: -144.316419 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -550.504494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.504494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692342 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -134.360074 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -485.234357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.234357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.675678 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.164 local terms energy: -129.310595 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -550.341854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.341854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.590622 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.040 local terms energy: -133.426301 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -46.657 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -605.234737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.234737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386738 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -174.355 Base-Backbone interact. energy: -0.005 local terms energy: -159.309515 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.471 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -597.288458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.288458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.510513 (E_RNA) where: Base-Base interactions energy: -447.426 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.584 local terms energy: -149.965136 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -591.013984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339344 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.003 local terms energy: -163.170225 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -587.059912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775166 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.001 local terms energy: -150.663348 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -584.871984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.871984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168835 (E_RNA) where: Base-Base interactions energy: -429.372 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.003 local terms energy: -155.793870 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -562.482977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.911431 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.002 local terms energy: -144.587915 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -571.624620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.624620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920938 (E_RNA) where: Base-Base interactions energy: -424.329 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.001 local terms energy: -147.591196 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -48.476 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -556.680034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.680034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132140 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.001 local terms energy: -140.545190 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -544.019863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051049 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.469 local terms energy: -142.771748 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -491.374078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.374078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.421793 (E_RNA) where: Base-Base interactions energy: -371.768 where: short stacking energy: -138.644 Base-Backbone interact. energy: 0.159 local terms energy: -121.042164 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -607.169681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.169681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.372611 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.001 local terms energy: -168.029603 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -601.908870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.908870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.270685 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.001 local terms energy: -163.514037 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -592.924929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.185399 (E_RNA) where: Base-Base interactions energy: -444.039 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.001 local terms energy: -149.647757 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -589.154786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334069 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.002 local terms energy: -155.137582 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -588.339225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749792 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.000 local terms energy: -159.716045 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.625 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -572.999305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.999305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266844 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.004 local terms energy: -147.479176 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -572.078329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.587503 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.001 local terms energy: -151.677707 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -554.968318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479466 (E_RNA) where: Base-Base interactions energy: -419.854 where: short stacking energy: -162.010 Base-Backbone interact. energy: 0.451 local terms energy: -136.076711 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -542.976463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.416677 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.002 local terms energy: -129.389941 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -488.819926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.819926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.471458 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -138.285 Base-Backbone interact. energy: 2.124 local terms energy: -123.408576 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -610.944405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.944405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.085256 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.001 local terms energy: -164.385317 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.808 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: 380 Temperature: 0.950000 Total energy: -597.084110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499307 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.002 local terms energy: -152.814418 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.860 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: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -606.098409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.098409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230666 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -177.401 Base-Backbone interact. energy: -0.002 local terms energy: -161.765201 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.845436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.013319 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.001 local terms energy: -154.524309 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -581.227675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390332 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.157 local terms energy: -155.857391 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.159 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: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -576.123336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901505 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.126 local terms energy: -149.856601 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -560.080283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738483 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.010 local terms energy: -145.796882 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -557.446188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.446188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928637 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.167 local terms energy: -145.471275 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -550.264042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.846559 (E_RNA) where: Base-Base interactions energy: -404.696 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.013 local terms energy: -146.419143 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -491.077239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.077239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.113258 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.288 local terms energy: -112.722939 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -611.381841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.381841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666014 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.001 local terms energy: -166.241880 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -603.543916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.543916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657228 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.001 local terms energy: -163.774814 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -52.159 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: 381 Temperature: 1.000000 Total energy: -589.142424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329382 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.296 local terms energy: -150.597362 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -583.578363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.578363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741760 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.004 local terms energy: -143.576781 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -583.336218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.336218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606611 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.001 local terms energy: -154.075642 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -582.537368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.537368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182555 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.001 local terms energy: -158.144500 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -577.577205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.124324 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.278 local terms energy: -155.254663 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -561.331652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047552 (E_RNA) where: Base-Base interactions energy: -408.784 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.005 local terms energy: -153.427718 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -553.656251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075400 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.046 local terms energy: -139.928355 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -45.238 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: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -502.807304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.807304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.477972 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -130.573 Base-Backbone interact. energy: -0.184 local terms energy: -124.547559 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.669821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.669821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.982878 (E_RNA) where: Base-Base interactions energy: -446.002 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.001 local terms energy: -163.979283 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.532 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -599.317517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.317517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451108 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -174.574 Base-Backbone interact. energy: -0.044 local terms energy: -152.680830 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -595.001530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083203 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.289 local terms energy: -159.589296 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -576.950230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039785 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.015 local terms energy: -140.212046 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -49.022 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -579.482653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.482653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889935 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.445 local terms energy: -155.362027 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.343 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: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -575.777731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.777731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431579 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.001 local terms energy: -148.491644 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -577.309933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.591188 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.002 local terms energy: -150.800989 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -567.046246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.296863 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.004 local terms energy: -140.577207 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -47.015 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -551.913727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427096 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.002 local terms energy: -134.839700 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -47.579 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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -504.767614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.767614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.776891 (E_RNA) where: Base-Base interactions energy: -380.249 where: short stacking energy: -143.589 Base-Backbone interact. energy: 3.109 local terms energy: -129.763666 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -614.342978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.342978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.411113 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.001 local terms energy: -172.617647 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -52.774 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -600.239289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.239289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.447832 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.004 local terms energy: -164.078788 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -606.240715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.365617 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.125 local terms energy: -167.556227 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.763 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -586.274935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801404 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.002 local terms energy: -164.128186 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.668 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: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -586.775383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089145 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.004 local terms energy: -162.120596 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -588.639262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.639262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869470 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -166.994 Base-Backbone interact. energy: 1.190 local terms energy: -165.108094 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -49.100 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -560.234635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362681 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.159 local terms energy: -140.528790 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -559.957524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390941 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.017 local terms energy: -150.068666 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -542.626901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.626901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.122149 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.001 local terms energy: -134.176647 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -514.228291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.228291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.473170 (E_RNA) where: Base-Base interactions energy: -379.086 where: short stacking energy: -140.777 Base-Backbone interact. energy: 3.003 local terms energy: -142.389946 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -610.624306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.624306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.701617 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.123 local terms energy: -164.440853 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.118 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: 384 Temperature: 0.950000 Total energy: -597.092091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.092091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333407 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.011 local terms energy: -161.955232 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -592.861377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.861377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210990 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.000 local terms energy: -156.200286 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -580.680371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.680371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.842067 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.005 local terms energy: -145.146729 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -50.149 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -576.250539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.250539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444595 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.002 local terms energy: -150.464195 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -580.191915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270799 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.218 local terms energy: -155.944817 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.561 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -570.288955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463669 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.000 local terms energy: -145.638607 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -564.619683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142542 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.001 local terms energy: -149.987810 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -47.311 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -540.985304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.985304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.448384 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.005 local terms energy: -139.572940 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -513.255734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.255734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.007855 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -134.643 Base-Backbone interact. energy: 0.849 local terms energy: -142.217497 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -607.026326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.476088 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.043 local terms energy: -169.147351 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.149 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: 385 Temperature: 0.950000 Total energy: -593.109821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.211974 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.001 local terms energy: -155.330250 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -582.182869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.396113 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.006 local terms energy: -147.170558 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -583.426407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757531 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -169.429 Base-Backbone interact. energy: 1.014 local terms energy: -150.814570 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.124 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -573.603482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.874919 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.013 local terms energy: -137.930987 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -587.927439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421801 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.001 local terms energy: -159.227815 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.570 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -569.442145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.442145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992490 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.009 local terms energy: -154.581484 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -553.696370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.696370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.181959 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -151.149 Base-Backbone interact. energy: 1.750 local terms energy: -145.470593 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -47.233 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -551.130253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.130253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.610418 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.001 local terms energy: -139.783012 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.280 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: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -521.155771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.155771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.487031 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.416 local terms energy: -138.752759 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -610.929472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.929472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107979 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.046 local terms energy: -170.479796 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -51.686 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -595.630686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.009201 (E_RNA) where: Base-Base interactions energy: -435.982 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.012 local terms energy: -160.014920 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -591.029162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177945 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.003 local terms energy: -154.711061 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.032 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: 386 Temperature: 1.050000 Total energy: -587.466171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.466171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560342 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.001 local terms energy: -147.899116 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -589.830864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.830864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172262 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.002 local terms energy: -151.904220 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.949 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -576.062615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.062615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183494 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.170 local terms energy: -155.592341 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -566.792263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.122167 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.181 local terms energy: -148.103131 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -554.530192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.530192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038160 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.122 local terms energy: -151.830366 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -543.899604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394986 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.163 local terms energy: -138.464153 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -522.742864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.742864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.064426 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -142.210 Base-Backbone interact. energy: 5.812 local terms energy: -133.844169 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.322 (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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -604.056797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.056797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514423 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.004 local terms energy: -171.602797 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -601.250347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.507266 (E_RNA) where: Base-Base interactions energy: -445.840 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.001 local terms energy: -155.666400 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.321 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: 387 Temperature: 1.000000 Total energy: -595.642474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033000 (E_RNA) where: Base-Base interactions energy: -437.189 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.290 local terms energy: -159.778826 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -585.876802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.876802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184011 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.393 local terms energy: -154.621805 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.578221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775428 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.001 local terms energy: -156.261727 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -47.386 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -566.259556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606963 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.002 local terms energy: -141.321713 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -555.849502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.319582 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.217 local terms energy: -148.258588 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -552.126009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.126009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295978 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.241 local terms energy: -140.456112 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -543.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501503 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.217 local terms energy: -132.594744 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -44.516 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: 387 Temperature: 1.350000 Total energy: -526.386828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.386828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432410 (E_RNA) where: Base-Base interactions energy: -386.714 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.005 local terms energy: -140.713518 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -610.896764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989449 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.295 local terms energy: -163.298171 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -601.950561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953010 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.007 local terms energy: -164.607750 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -593.626128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899061 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.002 local terms energy: -159.806136 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -590.504627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.071349 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -158.403645 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -591.093399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.093399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570021 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.165 local terms energy: -159.052706 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -576.042733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455559 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -157.158 Base-Backbone interact. energy: 0.117 local terms energy: -158.127278 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -46.758 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: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -566.475628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907941 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.001 local terms energy: -143.980043 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -560.689746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305318 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.166 local terms energy: -147.133561 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -542.344116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.344116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.854374 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.003 local terms energy: -143.664349 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -519.036359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.036359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.723830 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -145.316 Base-Backbone interact. energy: 1.548 local terms energy: -130.828104 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -608.350866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.491895 (E_RNA) where: Base-Base interactions energy: -448.868 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.007 local terms energy: -159.782433 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -607.376263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.376263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.618172 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.217 local terms energy: -167.445134 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.572 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -599.407587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.407587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649107 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.002 local terms energy: -162.135213 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.298 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: 389 Temperature: 1.050000 Total energy: -596.251014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.430080 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.027 local terms energy: -166.716509 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -579.017022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265938 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.002 local terms energy: -149.104451 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -562.226992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.468387 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.012 local terms energy: -146.845662 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -44.810 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: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -567.803772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.803772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306462 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.001 local terms energy: -154.959801 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -554.240257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359158 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.020 local terms energy: -142.286873 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.648 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -545.252952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.252952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468120 (E_RNA) where: Base-Base interactions energy: -416.191 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.001 local terms energy: -133.674937 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -534.303929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.303929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.922902 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -151.654 Base-Backbone interact. energy: 2.736 local terms energy: -133.698193 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -603.546505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.546505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813147 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.139 local terms energy: -166.657064 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -603.328522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381090 (E_RNA) where: Base-Base interactions energy: -455.419 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.002 local terms energy: -147.959763 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -589.545216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800481 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -168.541 Base-Backbone interact. energy: 2.138 local terms energy: -161.582688 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.227 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -592.231397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.364047 (E_RNA) where: Base-Base interactions energy: -435.857 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.005 local terms energy: -156.501590 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -572.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062450 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.000 local terms energy: -156.465907 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -574.797792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993460 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.163 local terms energy: -145.922277 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -571.123579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427170 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.010 local terms energy: -146.489805 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -547.327592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.050509 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.008 local terms energy: -142.877522 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -538.568552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.568552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.148373 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.875 local terms energy: -136.315961 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -533.991987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.991987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378615 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.037 local terms energy: -143.464588 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -602.983201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.087052 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.003 local terms energy: -160.959837 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.883 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: 391 Temperature: 0.950000 Total energy: -607.320804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.320804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.490222 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.001 local terms energy: -165.185517 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -600.528166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.771213 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.000 local terms energy: -162.651695 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -52.225 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -587.418057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718712 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.003 local terms energy: -151.326500 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -590.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875086 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.004 local terms energy: -158.439348 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -572.827693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086288 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.123 local terms energy: -152.399907 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -575.458077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.458077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861518 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.259 local terms energy: -148.740901 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -538.781264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.781264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919395 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -154.484 Base-Backbone interact. energy: 3.306 local terms energy: -139.348052 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -42.817 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -547.851026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.851026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.204805 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.076 local terms energy: -145.485918 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -49.640 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -527.466422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.466422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.170294 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.056 local terms energy: -118.808661 where: bonds (distance) C4'-P energy: -4.772 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.782231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.782231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.891715 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.006 local terms energy: -165.528268 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.678 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -599.999422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105840 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.242 local terms energy: -157.749506 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -47.286 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -601.485576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.485576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715585 (E_RNA) where: Base-Base interactions energy: -445.354 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.002 local terms energy: -156.359307 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -600.640852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.640852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142895 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.003 local terms energy: -166.363132 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -576.794397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898048 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.004 local terms energy: -155.636681 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -578.938226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257169 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.001 local terms energy: -159.592153 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.818 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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -537.449811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.449811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.895729 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.928 local terms energy: -132.091525 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -561.133888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.771473 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.049 local terms energy: -150.318563 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.754 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -551.084116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.084116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631923 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.002 local terms energy: -142.444690 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -548.552240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.552240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214726 (E_RNA) where: Base-Base interactions energy: -400.238 where: short stacking energy: -157.783 Base-Backbone interact. energy: 0.021 local terms energy: -148.997136 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.213 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -610.659143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.659143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.803397 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -178.917 Base-Backbone interact. energy: -0.002 local terms energy: -160.956607 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.652 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: 393 Temperature: 0.950000 Total energy: -591.674541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.920276 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.001 local terms energy: -154.904649 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.721 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -600.395504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.395504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515742 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.002 local terms energy: -166.498833 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -50.258 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -585.577932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792154 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.001 local terms energy: -154.558062 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -583.429273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.429273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759652 (E_RNA) where: Base-Base interactions energy: -436.955 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.174 local terms energy: -146.629775 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -50.484 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -583.416547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.698004 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.002 local terms energy: -150.378390 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -542.845847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.845847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223304 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.171 local terms energy: -148.988861 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -554.924821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.924821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.700304 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.012 local terms energy: -141.916864 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -544.826717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.826717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077193 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.002 local terms energy: -147.332114 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -47.983 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: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -545.607024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.607024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.247586 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.018 local terms energy: -145.404232 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -46.068 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -604.789291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.789291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.938271 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.000 local terms energy: -160.451786 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.335 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -597.657486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119003 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.632 local terms energy: -164.726402 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.292 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: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -594.845079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.138656 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.002 local terms energy: -156.477344 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -586.937136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.937136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359339 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.002 local terms energy: -155.806431 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -598.616542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.616542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996193 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.042 local terms energy: -170.241722 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -576.947313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.106690 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.588 local terms energy: -144.548605 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -552.139925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.526198 (E_RNA) where: Base-Base interactions energy: -410.321 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.001 local terms energy: -142.203933 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.251 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -540.151510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.487565 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.381 local terms energy: -127.613158 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -42.529 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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -555.067321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.067321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701335 (E_RNA) where: Base-Base interactions energy: -410.674 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.019 local terms energy: -145.008002 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -525.194626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.194626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441968 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.101 local terms energy: -128.799797 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.272970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.471525 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.001 local terms energy: -161.955155 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -600.286990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.286990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.430328 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.477 local terms energy: -157.613537 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -588.097426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546764 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.001 local terms energy: -158.778427 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.238 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -592.225525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.694835 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.001 local terms energy: -156.855651 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -583.369036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.620903 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.001 local terms energy: -153.493424 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -581.622670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860165 (E_RNA) where: Base-Base interactions energy: -427.735 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.003 local terms energy: -154.121978 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.209 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -567.717164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202100 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.004 local terms energy: -146.480852 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -567.383717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668964 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.002 local terms energy: -144.915356 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -524.802706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.802706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.294597 (E_RNA) where: Base-Base interactions energy: -400.238 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.013 local terms energy: -129.108251 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -526.909615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.909615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289042 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.129 local terms energy: -133.398795 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -606.575313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861915 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.002 local terms energy: -164.650036 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.149 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -598.416959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926132 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.001 local terms energy: -161.272370 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -48.312 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: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -596.799977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.799977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012961 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.002 local terms energy: -159.504754 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -49.387 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -585.030043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.030043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374018 (E_RNA) where: Base-Base interactions energy: -432.115 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.001 local terms energy: -153.258446 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.884 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: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -580.340070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.340070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784923 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.001 local terms energy: -155.359355 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -567.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093532 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.009 local terms energy: -152.661818 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.419 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -579.959827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177971 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.001 local terms energy: -153.872866 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -47.699 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -563.342811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603649 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.005 local terms energy: -153.172266 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -46.587 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: 396 Temperature: 1.300000 Total energy: -535.206742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.206742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.990547 (E_RNA) where: Base-Base interactions energy: -395.959 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.001 local terms energy: -143.129587 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -543.920525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.920525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.414515 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.043 local terms energy: -132.106633 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -600.729562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058952 (E_RNA) where: Base-Base interactions energy: -442.283 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.001 local terms energy: -159.254717 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.432097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862991 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.002 local terms energy: -165.828252 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -598.184574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.184574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368199 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.001 local terms energy: -160.525963 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -595.315225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.315225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639839 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.533190 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -589.983772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454193 (E_RNA) where: Base-Base interactions energy: -430.691 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.125 local terms energy: -159.638210 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -576.268338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.268338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682953 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.001 local terms energy: -151.410555 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -568.979614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.979614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163989 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.041 local terms energy: -146.381770 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.193 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: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -565.086284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.681117 (E_RNA) where: Base-Base interactions energy: -417.051 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.400 local terms energy: -148.230463 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -546.211484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.211484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.600718 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.008 local terms energy: -136.263817 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -545.555294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.555294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.963011 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.176 local terms energy: -143.418276 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -607.920750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.920750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.018285 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.000 local terms energy: -163.792862 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.320 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: 398 Temperature: 0.950000 Total energy: -602.973510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053431 (E_RNA) where: Base-Base interactions energy: -446.542 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.157 local terms energy: -156.380309 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -599.968794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.968794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341408 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.003 local terms energy: -163.975000 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.241873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.241873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671096 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.001 local terms energy: -160.784137 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -588.982321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.982321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432212 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.001 local terms energy: -153.108292 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -578.370935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618116 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.346 local terms energy: -156.183029 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -574.193084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300405 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.001 local terms energy: -156.629603 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -558.710347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295831 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.004 local terms energy: -133.527602 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -547.391877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.654161 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.003 local terms energy: -141.707977 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -542.699490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.699490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.706510 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.078 local terms energy: -133.721094 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -605.922262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.922262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032998 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.000 local terms energy: -167.352249 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -49.464 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: 399 Temperature: 0.950000 Total energy: -599.119406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266316 (E_RNA) where: Base-Base interactions energy: -438.834 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.014 local terms energy: -160.417614 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.545 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: 399 Temperature: 1.000000 Total energy: -588.921814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099788 (E_RNA) where: Base-Base interactions energy: -433.773 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.000 local terms energy: -155.326661 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -588.343732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408889 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.123 local terms energy: -162.063392 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.077 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: 399 Temperature: 1.100000 Total energy: -587.370203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.370203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394920 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.003 local terms energy: -163.439634 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -574.046862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.046862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.173414 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.012 local terms energy: -149.914429 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -575.960537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.307973 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.156 local terms energy: -155.676251 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -48.918 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: 399 Temperature: 1.250000 Total energy: -562.708020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.708020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.066172 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.001 local terms energy: -145.449135 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.826 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: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -540.261054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.261054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.848010 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.160 local terms energy: -133.855881 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -10.476 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -544.907093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.907093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.570799 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -158.396 Base-Backbone interact. energy: 0.025 local terms energy: -134.443023 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -47.163 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.774947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.774947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822944 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.001 local terms energy: -161.026289 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -595.816990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060184 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -160.544274 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -611.520848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.520848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.652887 (E_RNA) where: Base-Base interactions energy: -447.418 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.158 local terms energy: -164.077244 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.370628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.370628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480465 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.000 local terms energy: -158.014453 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -584.775339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536077 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.412 local terms energy: -155.521645 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -587.662563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.846094 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.002 local terms energy: -159.984697 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -558.439731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.439731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.866171 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.001 local terms energy: -147.150055 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -570.336303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765823 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.001 local terms energy: -149.232652 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -534.518121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.518121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.983601 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.014 local terms energy: -128.612375 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -538.402785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.402785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923570 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.010 local terms energy: -136.689141 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -605.398462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.398462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780226 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.041 local terms energy: -161.563278 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -600.303577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394994 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.001 local terms energy: -155.015693 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.423 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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -597.095669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.095669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.691530 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.003 local terms energy: -161.243377 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.712 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.847174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369165 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.001 local terms energy: -153.953972 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.835 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -585.201688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256575 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.042 local terms energy: -155.457938 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -576.448658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864971 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.169 local terms energy: -154.292032 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -578.288773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610178 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.322 local terms energy: -153.715082 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.999 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: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -552.933005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.635653 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.045 local terms energy: -146.272293 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -555.882063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.118556 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.583 local terms energy: -148.196831 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.965 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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -535.510671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.510671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.064752 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.041 local terms energy: -131.030466 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -602.970921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.970921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268656 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.000 local terms energy: -159.256973 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -597.679683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759098 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.168 local terms energy: -167.613311 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -603.672849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.672849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062655 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.001 local terms energy: -164.532106 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -590.241330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599488 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.043 local terms energy: -155.639172 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -582.706795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.783720 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.002 local terms energy: -150.325410 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.401 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -576.126877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.126877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277457 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.002 local terms energy: -151.535281 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -577.788905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.788905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082149 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.004 local terms energy: -154.369325 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -565.155649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.155649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424955 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.005 local terms energy: -143.700813 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -541.565941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.565941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681480 (E_RNA) where: Base-Base interactions energy: -418.202 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.002 local terms energy: -125.059520 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -541.021466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.021466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.530254 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.001 local terms energy: -136.520431 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -48.307 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -610.037358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.037358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191720 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.001 local terms energy: -170.663603 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -602.613198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.723013 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.001 local terms energy: -162.479902 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.093761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325977 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.001 local terms energy: -160.869870 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -588.860632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916521 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.001 local terms energy: -160.030634 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -581.185490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867572 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.002 local terms energy: -151.732881 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -573.597239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759720 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.240 local terms energy: -156.028871 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -566.821152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.821152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521970 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.341 local terms energy: -145.406220 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -543.517743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995840 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.013 local terms energy: -133.813871 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -552.052276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.204218 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.446 local terms energy: -137.780075 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -548.693002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.693002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.109873 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.018 local terms energy: -136.087121 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -48.542 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: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -601.231253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519798 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.001 local terms energy: -157.391258 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -605.258490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646136 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.000 local terms energy: -163.287178 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -596.165880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.165880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464985 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.004 local terms energy: -162.972255 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -598.281522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526776 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -169.241 Base-Backbone interact. energy: 0.028 local terms energy: -164.760387 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.090 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: 404 Temperature: 1.100000 Total energy: -578.260399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.260399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488592 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.000 local terms energy: -156.052582 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -566.763276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.763276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393709 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.003 local terms energy: -158.089709 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -565.514832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.661655 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.001 local terms energy: -138.174396 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -554.326491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.489796 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.010 local terms energy: -143.143334 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -561.200297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220934 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.002 local terms energy: -138.997740 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.016 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -536.242179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.242179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.874971 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -153.486 Base-Backbone interact. energy: 0.175 local terms energy: -131.714865 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -604.381950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.381950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.448565 (E_RNA) where: Base-Base interactions energy: -447.287 where: short stacking energy: -176.542 Base-Backbone interact. energy: -0.001 local terms energy: -158.364601 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.889760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122015 (E_RNA) where: Base-Base interactions energy: -442.464 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.001 local terms energy: -161.656306 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -598.049263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.049263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396460 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.001 local terms energy: -161.801929 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -594.874597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.963352 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.001 local terms energy: -157.461218 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.985 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -585.191950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.191950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609505 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.003 local terms energy: -154.072876 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -47.362 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -579.913267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437407 (E_RNA) where: Base-Base interactions energy: -423.029 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.000 local terms energy: -157.408197 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.880 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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.925016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.925016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.137769 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.003 local terms energy: -137.103204 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -552.406009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.406009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.646844 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.240 local terms energy: -143.575241 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -47.906 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: 405 Temperature: 1.300000 Total energy: -553.105636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498738 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.361 local terms energy: -141.582273 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -530.856668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742482 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -146.511 Base-Backbone interact. energy: 1.368 local terms energy: -146.079782 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -601.983194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.983194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.157481 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.042 local terms energy: -164.229642 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.066923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.066923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384321 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.001 local terms energy: -167.331169 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.772 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -598.332207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632523 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.001 local terms energy: -165.336037 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -598.165739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485375 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.002 local terms energy: -171.968313 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -591.055909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588839 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.001 local terms energy: -161.607644 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -569.113883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202867 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.008 local terms energy: -152.472868 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.724 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -562.129529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394076 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.259 local terms energy: -149.801882 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -566.528234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.528234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464389 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.575 local terms energy: -146.467089 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -567.211512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.211512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495730 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.011 local terms energy: -150.511687 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -549.861883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999323 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.087 local terms energy: -144.827643 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -46.227 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -610.405239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.405239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.497273 (E_RNA) where: Base-Base interactions energy: -450.816 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.002 local terms energy: -159.678805 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -599.065155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.382312 (E_RNA) where: Base-Base interactions energy: -442.816 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -157.939241 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -599.885140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.314598 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.576 local terms energy: -162.572188 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.448 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: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -592.397039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.397039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768966 (E_RNA) where: Base-Base interactions energy: -430.444 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.238 local terms energy: -162.086243 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -588.428451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600513 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.001 local terms energy: -159.550622 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -577.016640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.016640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235828 (E_RNA) where: Base-Base interactions energy: -430.263 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.239 local terms energy: -146.734163 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -553.028068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.028068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.305157 (E_RNA) where: Base-Base interactions energy: -409.665 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.001 local terms energy: -143.638279 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -46.706 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: 407 Temperature: 1.250000 Total energy: -566.162872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475023 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.231 local terms energy: -152.239807 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -556.129831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.315498 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.012 local terms energy: -139.767965 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -553.624639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.624639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932789 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.007 local terms energy: -147.598823 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -49.277 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.428759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.489544 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.122 local terms energy: -161.449577 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -49.457 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -606.380409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.615456 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.006 local terms energy: -159.582406 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -596.530923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555401 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.164 local terms energy: -157.138405 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -588.464451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798056 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.415 local terms energy: -166.210204 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.622 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -590.260033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.505615 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.000 local terms energy: -154.989877 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -585.906539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431446 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.001 local terms energy: -152.676738 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -568.862732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.862732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.188153 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.000 local terms energy: -149.840666 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.138 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -547.666251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882310 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.002 local terms energy: -137.188845 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -45.383 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -545.210155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.210155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.989138 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.009 local terms energy: -132.493193 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -545.873921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.873921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173540 (E_RNA) where: Base-Base interactions energy: -416.957 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.298 local terms energy: -129.282167 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -601.150457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.776436 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.004 local terms energy: -160.931919 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.335 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -598.431278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.461738 (E_RNA) where: Base-Base interactions energy: -443.927 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.001 local terms energy: -155.839359 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -600.188491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.402006 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.148 local terms energy: -161.585728 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -598.936119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.936119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297307 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.001 local terms energy: -170.061051 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -582.196103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367568 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.156 local terms energy: -149.348177 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.273 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -567.733551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375356 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.006 local terms energy: -148.036222 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -572.346285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.688947 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.011 local terms energy: -160.084787 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -557.717593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.717593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480952 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.011 local terms energy: -143.824572 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -548.356516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.356516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.095112 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.038 local terms energy: -142.243118 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -533.230648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.230648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.319590 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.203 local terms energy: -123.144366 where: bonds (distance) C4'-P energy: -2.370 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.412 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -609.838983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.838983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.125246 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.000 local terms energy: -167.221386 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.268 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -592.448774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.606588 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -166.836 Base-Backbone interact. energy: 0.115 local terms energy: -161.274202 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.872 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -596.605029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869859 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.204 local terms energy: -163.221301 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.354 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: 410 Temperature: 1.050000 Total energy: -590.568085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797440 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.001 local terms energy: -159.057763 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -600.533700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839973 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.574 local terms energy: -160.751850 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -588.174559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.174559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.458316 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.020 local terms energy: -153.479788 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.358 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -578.703131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.703131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083416 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.124 local terms energy: -152.928262 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -50.185 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -552.739590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202135 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.001 local terms energy: -144.105611 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -533.561019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.561019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.740127 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.013 local terms energy: -135.339354 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -43.690 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -535.133368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.133368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955789 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.207 local terms energy: -136.804570 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -45.863 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -606.438637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627982 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.008 local terms energy: -161.791949 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -50.732 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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -602.707324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030355 (E_RNA) where: Base-Base interactions energy: -445.436 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.045 local terms energy: -158.144560 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -596.980656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.980656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210379 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.004 local terms energy: -164.676887 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -598.276925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.276925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679350 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.042 local terms energy: -168.355968 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -581.331303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.331303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629682 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.290 local terms energy: -162.972255 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.699 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: 411 Temperature: 1.150000 Total energy: -582.850712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.850712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386359 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.001 local terms energy: -156.301508 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.218 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -571.976577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846219 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -162.842 Base-Backbone interact. energy: 0.229 local terms energy: -151.514694 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -561.744000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.880811 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.498 local terms energy: -145.539084 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -536.924767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.924767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.263537 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.003 local terms energy: -137.355296 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -548.134663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.649263 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.005 local terms energy: -144.394899 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -607.393785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.588613 (E_RNA) where: Base-Base interactions energy: -443.844 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.000 local terms energy: -163.744568 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.688 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -605.089142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.089142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.397834 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.041 local terms energy: -167.675898 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -596.627461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896191 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.001 local terms energy: -154.580722 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -48.426 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.126686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.126686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395647 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.412 local terms energy: -152.870675 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.735 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: 412 Temperature: 1.100000 Total energy: -586.046104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133204 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.056 local terms energy: -164.117994 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -51.078 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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -574.927907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050719 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -167.010 Base-Backbone interact. energy: 0.014 local terms energy: -143.600955 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.444 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -568.120253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.120253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324263 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.001 local terms energy: -148.669200 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -49.138 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -543.957691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.957691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.169680 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -155.119 Base-Backbone interact. energy: 0.949 local terms energy: -148.980804 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -546.504456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.926708 (E_RNA) where: Base-Base interactions energy: -401.100 where: short stacking energy: -149.441 Base-Backbone interact. energy: 0.862 local terms energy: -146.689086 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -537.310611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469490 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.010 local terms energy: -128.248720 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.479089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.479089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.571040 (E_RNA) where: Base-Base interactions energy: -444.677 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.001 local terms energy: -163.892747 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -597.454897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.612106 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.019 local terms energy: -163.134037 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -52.054 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -595.034361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.034361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098634 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.000 local terms energy: -158.415921 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -590.500331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631881 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.000 local terms energy: -154.629137 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.994 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: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -583.329276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353454 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.000 local terms energy: -154.397435 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -585.982361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.982361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.440890 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.001 local terms energy: -161.007916 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.023 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -562.016754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880765 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.165 local terms energy: -146.428779 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -50.819 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -557.449590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.139043 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.414 local terms energy: -145.834060 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -43.972 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -542.686850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359855 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -154.622 Base-Backbone interact. energy: 0.702 local terms energy: -142.440001 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -524.940712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.996474 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -144.766 Base-Backbone interact. energy: 0.202 local terms energy: -132.017531 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -609.813479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.813479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.020251 (E_RNA) where: Base-Base interactions energy: -452.476 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.001 local terms energy: -157.542914 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -599.844051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.844051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950359 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.002 local terms energy: -162.161661 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.520 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -602.468842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803590 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.002 local terms energy: -167.451617 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -592.764188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911504 (E_RNA) where: Base-Base interactions energy: -438.643 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.005 local terms energy: -154.263578 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.468 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -582.915685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170248 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.002 local terms energy: -157.303654 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -576.796444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914493 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.001 local terms energy: -156.279844 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -49.372 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -583.407201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797826 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.001 local terms energy: -157.307526 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -581.364474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536276 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.279 local terms energy: -154.967940 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.781 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: 414 Temperature: 1.300000 Total energy: -552.402442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497609 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.283 local terms energy: -141.666581 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -47.149 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -535.526680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.526680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.700379 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.002 local terms energy: -124.388087 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -612.768860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.768860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.941355 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.004 local terms energy: -171.179861 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -597.965932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.965932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129851 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.213 local terms energy: -156.838971 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -589.874799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118871 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.003 local terms energy: -154.616240 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -590.971735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.291027 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.003 local terms energy: -156.106189 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -45.801 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -587.388289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.784816 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.004 local terms energy: -151.830292 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -581.513113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.513113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999563 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.413 local terms energy: -147.805079 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -51.499 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -572.603706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.603706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856410 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.004 local terms energy: -139.220548 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -48.130 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -557.078688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463720 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.032 local terms energy: -138.831747 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -556.717016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.979232 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.002 local terms energy: -141.031958 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -550.234286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721379 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.647 local terms energy: -132.961832 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -597.741976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026591 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -158.973077 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -599.195523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420675 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.001 local terms energy: -164.728086 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -48.901 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: 416 Temperature: 1.000000 Total energy: -594.063118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.294829 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.000 local terms energy: -154.448029 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -595.771974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786431 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.001 local terms energy: -165.042104 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -588.392533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.392533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642728 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.005 local terms energy: -156.700715 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -577.169950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.169950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348478 (E_RNA) where: Base-Base interactions energy: -414.722 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.013 local terms energy: -162.613303 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -565.591892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.591892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864987 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.017 local terms energy: -140.438685 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -571.428603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.428603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816856 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.001 local terms energy: -150.278842 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -555.582572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.582572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.689801 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.042 local terms energy: -137.910191 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -554.818458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520360 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.004 local terms energy: -140.276578 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -49.203 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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.381413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.381413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.454599 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.002 local terms energy: -162.209848 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.624635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.624635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.747722 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.241 local terms energy: -161.343693 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -606.729617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.013933 (E_RNA) where: Base-Base interactions energy: -447.142 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.001 local terms energy: -159.871187 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -52.017 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: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -595.265248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.265248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473053 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.015 local terms energy: -166.374455 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -590.831708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459208 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.003 local terms energy: -169.078606 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -583.087952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.979296 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.029 local terms energy: -156.922273 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.058 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -560.020466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.020466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.591798 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.043 local terms energy: -139.454061 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -572.243692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.243692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.624507 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.293 local terms energy: -149.655442 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -552.081276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.081276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.335360 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.211 local terms energy: -138.301930 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -49.680 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -547.199148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.199148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.790686 (E_RNA) where: Base-Base interactions energy: -400.675 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.001 local terms energy: -147.114445 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -609.928447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.928447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265898 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.019 local terms energy: -169.637709 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -52.241 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -596.064434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264895 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.012 local terms energy: -153.265956 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.340 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: 418 Temperature: 1.000000 Total energy: -596.651257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.878822 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.412 local terms energy: -161.465062 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -585.587759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772869 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -167.343 Base-Backbone interact. energy: 0.055 local terms energy: -158.569490 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -589.576412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.576412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.802489 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.019 local terms energy: -160.019126 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -580.996477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444478 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.001 local terms energy: -152.247459 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -567.993835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.993835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.371491 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.004 local terms energy: -138.661971 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -551.607572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.607572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460582 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.042 local terms energy: -137.802666 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -543.986438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.986438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.588832 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.239 local terms energy: -134.113354 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -547.966181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.966181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209390 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.012 local terms energy: -132.130462 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 1.243 (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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -617.077111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.077111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.208113 (E_RNA) where: Base-Base interactions energy: -449.178 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.240 local terms energy: -169.514526 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -602.737807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998731 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.005 local terms energy: -166.353290 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.788676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.788676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.962245 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.001 local terms energy: -152.323846 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.612 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: 419 Temperature: 1.050000 Total energy: -605.782757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.782757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.989912 (E_RNA) where: Base-Base interactions energy: -439.154 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.018 local terms energy: -166.892183 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -582.726507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.726507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985970 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.000 local terms energy: -157.731072 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.638 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -582.444459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763195 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.024 local terms energy: -152.386269 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -574.616739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477453 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.158 local terms energy: -158.337620 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -553.616845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.972061 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.008 local terms energy: -146.734668 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.633 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: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -547.525378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.525378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.648492 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.042 local terms energy: -138.652174 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -535.258243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.938490 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.004 local terms energy: -136.745742 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -605.952133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.952133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045913 (E_RNA) where: Base-Base interactions energy: -443.983 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.003 local terms energy: -163.408714 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -600.355167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.594968 (E_RNA) where: Base-Base interactions energy: -447.270 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.004 local terms energy: -153.320804 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -604.274276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.274276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386477 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.239 local terms energy: -163.798709 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.729103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761595 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.004 local terms energy: -154.190395 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.343 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -584.813319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.813319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045313 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.010 local terms energy: -155.115767 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -571.575098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852919 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.014 local terms energy: -148.906984 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.407 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: 420 Temperature: 1.200000 Total energy: -579.881152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099742 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.018 local terms energy: -157.049091 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -547.203433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.203433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.513424 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.042 local terms energy: -134.803276 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -550.460741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847509 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.042 local terms energy: -134.934804 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -45.671 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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -539.486999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.486999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.885137 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -152.748 Base-Backbone interact. energy: 0.259 local terms energy: -132.105110 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -47.005 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: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.188018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.188018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.385374 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.124 local terms energy: -169.682079 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -598.506185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.108109 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.001 local terms energy: -159.388883 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -595.400861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733054 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.037 local terms energy: -166.686826 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -598.993316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.244310 (E_RNA) where: Base-Base interactions energy: -432.856 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.002 local terms energy: -166.819723 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -579.113433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.167521 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.042 local terms energy: -145.630518 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.016 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -580.422715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802504 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.157 local terms energy: -148.905265 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -569.157531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231350 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.013 local terms energy: -147.249914 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -551.738350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.738350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298324 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.003 local terms energy: -143.645907 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -46.757 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -538.160896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.160896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.473055 (E_RNA) where: Base-Base interactions energy: -400.149 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.013 local terms energy: -138.311046 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -45.862 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -538.865338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.865338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305616 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -146.985 Base-Backbone interact. energy: -0.007 local terms energy: -133.441152 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -45.755 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: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -608.872312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.872312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170895 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.000 local terms energy: -165.279213 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -595.350813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072396 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.003 local terms energy: -165.807712 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -48.122 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -599.092596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246747 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.041 local terms energy: -157.790336 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -610.295217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.295217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.419981 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.002 local terms energy: -167.143363 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -581.598454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316881 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.240 local terms energy: -156.864246 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -580.094530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464291 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.001 local terms energy: -151.864747 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -50.091 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -572.000692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068733 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.009 local terms energy: -148.790560 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -553.929324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.929324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.178135 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.420 local terms energy: -146.078201 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.614 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: 422 Temperature: 1.300000 Total energy: -559.394446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147697 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.005 local terms energy: -142.858152 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -537.839712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019171 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.006 local terms energy: -126.799199 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -46.023 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -607.170103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.170103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.385381 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.002 local terms energy: -166.072631 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.609928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981471 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.001 local terms energy: -169.596019 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -597.912579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021270 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.001 local terms energy: -162.501314 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -587.429776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.429776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.663722 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.014 local terms energy: -149.600625 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -582.588401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.588401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746892 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.003 local terms energy: -161.891779 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -51.882 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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -570.016812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403108 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.005 local terms energy: -133.376478 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -562.889406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.889406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196833 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -161.019 Base-Backbone interact. energy: 0.486 local terms energy: -149.900723 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -555.742982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304887 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.046 local terms energy: -144.061979 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.015 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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -561.098885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.335577 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.216 local terms energy: -152.882696 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.216 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: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -549.501597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.501597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729466 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.007 local terms energy: -144.498910 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -47.377 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -610.893794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.893794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.023516 (E_RNA) where: Base-Base interactions energy: -445.449 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.004 local terms energy: -165.570649 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.990 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -607.301235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.301235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705661 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.011 local terms energy: -174.816916 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -601.103632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.103632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.203838 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.001 local terms energy: -163.199090 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.603 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -583.605382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.605382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935949 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.007 local terms energy: -156.292745 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -51.126 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -573.593940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.761371 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.010 local terms energy: -152.437793 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.159 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -575.063887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.363147 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.005 local terms energy: -150.196948 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.528 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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -559.240687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.240687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549584 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -152.191 Base-Backbone interact. energy: 0.155 local terms energy: -147.587856 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -565.747677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.450605 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -144.298277 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -562.211399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.500853 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.286 local terms energy: -147.921670 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -45.691 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -533.020288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648273 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.004 local terms energy: -144.758864 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -46.210 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -613.285056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.285056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.428388 (E_RNA) where: Base-Base interactions energy: -448.868 where: short stacking energy: -174.059 Base-Backbone interact. energy: -0.004 local terms energy: -165.157599 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.335142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925855 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.083 local terms energy: -165.854971 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -598.258666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.258666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682022 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.003 local terms energy: -160.645130 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -589.870686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236926 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.001 local terms energy: -166.437121 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.601 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -585.160030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.160030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897802 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.001 local terms energy: -154.083536 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -569.065259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.065259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363764 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.575 local terms energy: -153.180320 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -572.457751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700734 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.213 local terms energy: -150.859335 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.520 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -569.548957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152931 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.292 local terms energy: -146.911890 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.655 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: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -563.567466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.927569 (E_RNA) where: Base-Base interactions energy: -412.715 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.001 local terms energy: -151.212248 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -52.065 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -548.253704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.253704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439520 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.003 local terms energy: -141.005350 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -611.881804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.881804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.045982 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.005 local terms energy: -169.595525 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -606.925372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.925372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099060 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.027 local terms energy: -173.417414 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -52.644 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -594.106593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320052 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.001 local terms energy: -152.017372 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.814 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -587.080008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.080008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314808 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.290 local terms energy: -160.355930 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -51.531 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -582.067935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267371 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.001 local terms energy: -163.542990 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -573.497093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603756 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.004 local terms energy: -151.468418 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.844 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -551.936422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.440903 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.002 local terms energy: -145.175603 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -562.462509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.462509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649276 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.002 local terms energy: -147.750826 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -555.614383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824521 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.000 local terms energy: -146.297962 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.940 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -558.665786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.665786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.963288 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.007 local terms energy: -141.610717 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.005281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.005281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530479 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.001 local terms energy: -175.244303 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -602.688424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.688424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759241 (E_RNA) where: Base-Base interactions energy: -445.841 where: short stacking energy: -173.668 Base-Backbone interact. energy: -0.002 local terms energy: -156.916308 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -51.394 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: 427 Temperature: 1.000000 Total energy: -606.319096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.537654 (E_RNA) where: Base-Base interactions energy: -444.822 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.042 local terms energy: -161.674451 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -584.930207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361293 (E_RNA) where: Base-Base interactions energy: -440.080 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.001 local terms energy: -145.571976 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -583.845146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060514 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.001 local terms energy: -153.494767 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -576.290559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.397625 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.002 local terms energy: -155.716074 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.172 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: 427 Temperature: 1.200000 Total energy: -565.279326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.279326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.680373 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.004 local terms energy: -147.071057 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -571.419385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.419385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.536579 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.002 local terms energy: -145.327297 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -558.752364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078903 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -141.345830 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -558.792567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544083 (E_RNA) where: Base-Base interactions energy: -416.248 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.002 local terms energy: -143.293685 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -46.934 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -604.966835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095180 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -176.765 Base-Backbone interact. energy: -0.122 local terms energy: -155.397526 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -608.379396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478434 (E_RNA) where: Base-Base interactions energy: -446.011 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.003 local terms energy: -162.463929 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.573 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -594.400067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.534205 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.002 local terms energy: -159.187520 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -591.438622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774417 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.005 local terms energy: -158.393085 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -576.464183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694372 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.001 local terms energy: -146.674688 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -567.795141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388654 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.002 local terms energy: -148.297611 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -571.631366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.631366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831728 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.002 local terms energy: -154.211076 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -567.731408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892165 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.008 local terms energy: -143.337014 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -554.729632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.973285 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -159.144 Base-Backbone interact. energy: 0.485 local terms energy: -135.692246 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -550.518118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.518118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.940812 (E_RNA) where: Base-Base interactions energy: -407.142 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.592 local terms energy: -143.206666 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.150125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.150125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.329086 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.005 local terms energy: -162.255469 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -604.913616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.981820 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.575 local terms energy: -159.931581 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -590.499493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632960 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.001 local terms energy: -153.406001 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.140 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -598.567092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.912529 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.011 local terms energy: -159.752839 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -583.980934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.136470 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.001 local terms energy: -146.948442 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.065 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -574.364726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701286 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.002 local terms energy: -146.505309 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -572.606740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.861797 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.006 local terms energy: -156.682796 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -575.101283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213264 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -164.871 Base-Backbone interact. energy: 0.131 local terms energy: -149.124917 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.187 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -540.101674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966125 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.009 local terms energy: -143.400318 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -560.584219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184064 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.001 local terms energy: -145.867370 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -606.672910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.672910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970148 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.004 local terms energy: -165.336177 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -605.123404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.123404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.192258 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.001 local terms energy: -163.024458 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -590.040393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132374 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.067 local terms energy: -149.437276 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.585 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -577.165159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.165159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437381 (E_RNA) where: Base-Base interactions energy: -434.519 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.002 local terms energy: -148.375442 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -586.746478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.973030 (E_RNA) where: Base-Base interactions energy: -436.230 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.045 local terms energy: -150.697433 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -48.897 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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -579.265474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.412310 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.001 local terms energy: -143.492987 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -577.310564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.310564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754792 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.325 local terms energy: -153.168091 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -563.196075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.749345 (E_RNA) where: Base-Base interactions energy: -407.005 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.006 local terms energy: -156.738758 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -562.596496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777334 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.011 local terms energy: -142.958997 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -46.042 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: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -544.748885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.748885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.279560 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.882 local terms energy: -130.890752 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -48.453 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -606.674483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.319931 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -170.112 Base-Backbone interact. energy: 0.785 local terms energy: -167.347869 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.974 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: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -601.893080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.893080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181854 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.320 local terms energy: -171.186169 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -599.347050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.347050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565400 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.001 local terms energy: -160.805470 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -589.580236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875104 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.060 local terms energy: -150.485239 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -588.077806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235674 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.001 local terms energy: -156.710056 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -584.975104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177043 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.001 local terms energy: -156.757845 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -48.442 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -570.966752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.966752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213653 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.212 local terms energy: -145.762029 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -574.195293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332801 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.007 local terms energy: -153.244995 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -561.545664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.545664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845446 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -156.477 Base-Backbone interact. energy: 0.155 local terms energy: -136.035438 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -533.607684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.011206 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.009 local terms energy: -126.785597 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -45.225 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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -611.624012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.624012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.928151 (E_RNA) where: Base-Base interactions energy: -446.783 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.000 local terms energy: -165.144904 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -604.517881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.517881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720506 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.243 local terms energy: -162.594571 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -50.498 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -596.560315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.755173 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.004 local terms energy: -165.912529 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -586.889563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949696 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.012 local terms energy: -144.649873 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.432 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -582.729664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.729664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073347 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.005 local terms energy: -161.057214 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -563.321219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.893282 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.200 local terms energy: -135.254619 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.259 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: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -579.867931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012543 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -168.304 Base-Backbone interact. energy: 0.060 local terms energy: -154.411231 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -563.728928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824247 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.003 local terms energy: -136.439854 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -549.664969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.828546 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.001 local terms energy: -141.619214 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -46.156 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -550.863385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.382892 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.006 local terms energy: -135.896497 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -49.181 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: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -611.099692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.099692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.258508 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.000 local terms energy: -164.964072 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.150 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: 433 Temperature: 0.950000 Total energy: -600.367135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468268 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.123 local terms energy: -161.984061 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -599.294009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.294009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657464 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.004 local terms energy: -156.708745 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -594.632867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054431 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.003 local terms energy: -163.394885 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -572.088365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412735 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.034 local terms energy: -148.215806 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.063 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: 433 Temperature: 1.150000 Total energy: -577.424559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.567956 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.001 local terms energy: -151.399413 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -567.743838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.743838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809706 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.139 local terms energy: -154.864421 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -551.213656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.213656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.737249 (E_RNA) where: Base-Base interactions energy: -409.574 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.186 local terms energy: -141.976899 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -48.365 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: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -541.517196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.517196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.975059 (E_RNA) where: Base-Base interactions energy: -410.462 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.592 local terms energy: -132.212009 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -554.194189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.194189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.680852 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.300 local terms energy: -159.563597 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -611.174120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.174120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.435568 (E_RNA) where: Base-Base interactions energy: -445.218 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.000 local terms energy: -166.216889 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -51.209 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -601.980579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303670 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.000 local terms energy: -171.121205 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -605.439443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.502613 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.002 local terms energy: -166.786511 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -590.022785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.022785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600235 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.582 local terms energy: -158.232281 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.612 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: 434 Temperature: 1.100000 Total energy: -579.300025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.300025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.909826 (E_RNA) where: Base-Base interactions energy: -418.858 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.290 local terms energy: -160.761264 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -549.400431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.400431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596674 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.289 local terms energy: -139.262934 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -557.699710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.994381 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.002 local terms energy: -146.299867 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -569.319631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.319631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716187 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.005 local terms energy: -149.011666 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -49.732 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -539.668920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.668920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.325200 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.023 local terms energy: -134.415570 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -47.451 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: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -540.173272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.173272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507653 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.003 local terms energy: -134.849202 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -609.745586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.925021 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.001 local terms energy: -167.899996 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.449 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.126986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624642 (E_RNA) where: Base-Base interactions energy: -441.463 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.001 local terms energy: -159.518310 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -595.823622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977618 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.247702 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.832 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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -585.452936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.452936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531722 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.015 local terms energy: -150.947533 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -580.765625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.621960 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.001 local terms energy: -157.210747 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.781 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -572.098468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315381 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.005 local terms energy: -145.159687 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -557.526176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.526176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658808 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.710 local terms energy: -153.028546 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -42.768 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -564.306664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.306664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.450498 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.134 local terms energy: -148.205867 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -49.161 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -549.092811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607297 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.025 local terms energy: -149.893641 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -546.651402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.651402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.290310 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.006 local terms energy: -124.524509 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -613.476126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.476126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.554387 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.000 local terms energy: -164.339928 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -606.552349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.552349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.681289 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.010 local terms energy: -164.555818 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -598.908451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.033765 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.001 local terms energy: -166.392001 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.935 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -597.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.601960 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.101 local terms energy: -167.561856 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -572.918646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759418 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.001 local terms energy: -163.636452 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.546 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -568.488143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004864 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.009 local terms energy: -149.167464 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -562.158138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.158138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306723 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.043 local terms energy: -140.260788 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.827 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: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -560.855945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237904 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -160.565 Base-Backbone interact. energy: 0.117 local terms energy: -143.077823 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -50.782 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -544.318685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.318685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.586901 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.004 local terms energy: -139.481699 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -545.620228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191503 (E_RNA) where: Base-Base interactions energy: -407.064 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.050 local terms energy: -139.471041 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -612.367452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.367452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430600 (E_RNA) where: Base-Base interactions energy: -450.236 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.000 local terms energy: -162.194350 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.775 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: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -597.448693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.448693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.612195 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.001 local terms energy: -159.801477 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -50.700 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -590.809743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118736 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.060 local terms energy: -161.191717 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -584.416932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531795 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.002 local terms energy: -151.756379 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -597.238850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.238850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386641 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.003 local terms energy: -163.356422 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.022 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: 437 Temperature: 1.150000 Total energy: -597.003753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.003753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.105719 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.003 local terms energy: -162.101959 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -553.953684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187681 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.002 local terms energy: -141.574778 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -559.979955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514660 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -144.887820 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -49.580 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -555.245495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.245495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648347 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.003 local terms energy: -137.784580 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.198 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -555.675272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.675272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035258 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -156.921 Base-Backbone interact. energy: 0.001 local terms energy: -151.665418 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -614.974764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.018818 (E_RNA) where: Base-Base interactions energy: -446.515 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.240 local terms energy: -168.841797 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -609.850319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.850319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.945743 (E_RNA) where: Base-Base interactions energy: -449.087 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.003 local terms energy: -160.855708 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.211 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -594.129799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.129799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289480 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -169.842 Base-Backbone interact. energy: 0.072 local terms energy: -156.509517 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -48.988 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: 438 Temperature: 1.050000 Total energy: -576.975371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.975371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.351778 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.030 local terms energy: -146.546393 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -583.707807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993729 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.001 local terms energy: -158.799674 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -585.657120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098644 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.018 local terms energy: -160.338248 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -568.564659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767098 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.180 local terms energy: -155.988633 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.768 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -565.451279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.451279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.991172 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.010 local terms energy: -143.163090 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -46.513 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -559.414536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026943 (E_RNA) where: Base-Base interactions energy: -411.291 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.002 local terms energy: -148.734798 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -50.378 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: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -542.958367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.958367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496170 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.001 local terms energy: -145.585802 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -619.160577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.160577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.247603 (E_RNA) where: Base-Base interactions energy: -446.181 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.289 local terms energy: -173.667189 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -595.383561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.383561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508842 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.001 local terms energy: -152.570692 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -594.789231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.789231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085535 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.016 local terms energy: -159.233723 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -595.575823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754045 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.238 local terms energy: -164.429038 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -51.485 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: 439 Temperature: 1.100000 Total energy: -571.339604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.339604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.656142 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.241 local terms energy: -149.590481 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -576.326465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.648751 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.012 local terms energy: -145.199820 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -571.257937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.257937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356031 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.001 local terms energy: -150.913801 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -553.892141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.892141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229699 (E_RNA) where: Base-Base interactions energy: -410.071 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.002 local terms energy: -144.156476 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -46.050 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -545.253077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.253077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815458 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.240 local terms energy: -122.660277 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -555.572855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.572855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.995817 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.003 local terms energy: -139.508915 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -610.456978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.456978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.617671 (E_RNA) where: Base-Base interactions energy: -449.806 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.000 local terms energy: -162.040607 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -608.236755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.236755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271783 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.042 local terms energy: -162.536117 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -596.713346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.713346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094478 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.414 local terms energy: -164.667477 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -591.764683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081889 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.050 local terms energy: -159.203749 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -581.487175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.487175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611518 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.000 local terms energy: -149.391897 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -569.861658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.861658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.011229 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.011 local terms energy: -151.548747 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -50.662 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -570.613173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.613173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270614 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.003 local terms energy: -148.479853 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -567.489378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.761913 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.041 local terms energy: -153.687456 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -51.666 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: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -550.561777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.561777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.477887 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.001 local terms energy: -137.402331 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -546.907697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.907697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628576 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.002 local terms energy: -127.236790 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -9.118 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.967 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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.653392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999897 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.004 local terms energy: -159.997228 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -612.432426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.432426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.599696 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.003 local terms energy: -167.270965 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -596.744161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.921193 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -177.340 Base-Backbone interact. energy: -0.000 local terms energy: -152.247638 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -593.036675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.036675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424938 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.008 local terms energy: -157.275129 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -578.109583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547986 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.001 local terms energy: -163.331611 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.066 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: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -571.034304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.377592 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.337 local terms energy: -153.946223 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -571.390036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.390036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.840140 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.212 local terms energy: -153.652566 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -572.825376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.825376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263087 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.242 local terms energy: -158.004159 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -564.671034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.671034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196236 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.003 local terms energy: -151.439519 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -539.758858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.758858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.148214 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.003 local terms energy: -126.943929 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -608.526624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.526624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.706975 (E_RNA) where: Base-Base interactions energy: -443.320 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.574 local terms energy: -164.812081 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.736 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -598.091947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.091947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282594 (E_RNA) where: Base-Base interactions energy: -443.807 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.004 local terms energy: -154.471199 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -48.125 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -607.268814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.268814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.395533 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.001 local terms energy: -160.293097 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.248 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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -585.524379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.524379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587221 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.001 local terms energy: -156.397403 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -579.428009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.428009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759692 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.597 local terms energy: -147.336593 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.536 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: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -582.345178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518822 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -165.001 Base-Backbone interact. energy: 5.451 local terms energy: -154.238301 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -52.296 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: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -575.370610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721465 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.015 local terms energy: -140.559263 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -567.244131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776425 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.005 local terms energy: -151.243842 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.837 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -557.473421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.473421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803339 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.001 local terms energy: -142.536316 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -555.973620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.973620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201261 (E_RNA) where: Base-Base interactions energy: -409.414 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.001 local terms energy: -146.871895 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -611.831826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.831826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.118846 (E_RNA) where: Base-Base interactions energy: -446.756 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.002 local terms energy: -165.360584 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -52.070 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.195937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434022 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.005 local terms energy: -162.273824 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -601.497785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811039 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.138685 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -592.002907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083651 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.005 local terms energy: -165.223341 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -569.139711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250235 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.007 local terms energy: -143.361199 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.201 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -578.716377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.716377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892153 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.005 local terms energy: -156.257713 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -576.262401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.262401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925335 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.417 local terms energy: -148.806574 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.281 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -556.972372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.972372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359548 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.043 local terms energy: -148.449528 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -47.306 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: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -556.311561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.311561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871700 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.003 local terms energy: -149.999410 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -50.326 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: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -568.753876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054095 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.000 local terms energy: -156.654973 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -606.561688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787244 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.000 local terms energy: -171.191862 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -608.239986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.239986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.443181 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.413 local terms energy: -176.892556 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -52.081 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -591.888553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.888553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993573 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.003 local terms energy: -153.680719 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -588.479200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.479200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531693 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.254 local terms energy: -153.539165 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -567.993058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.993058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426609 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.052 local terms energy: -142.838787 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -572.357679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595313 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.002 local terms energy: -152.210382 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -571.122966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.260940 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -157.990 Base-Backbone interact. energy: 0.315 local terms energy: -154.016169 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -565.619771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308910 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.004 local terms energy: -133.410514 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -47.525 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -552.791950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.791950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.036818 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.174 local terms energy: -140.428186 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -50.283 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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -541.794180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.794180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163935 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.003 local terms energy: -130.757260 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -45.737 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -614.020751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.020751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.109517 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.602 local terms energy: -164.110308 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -598.709926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.709926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797985 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.006 local terms energy: -149.428490 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.633 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -606.209051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.209051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.365856 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.280 local terms energy: -169.149746 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.982 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: 445 Temperature: 1.050000 Total energy: -586.611850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901963 (E_RNA) where: Base-Base interactions energy: -431.576 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.291 local terms energy: -155.035463 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.208 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -586.412148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.737767 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.002 local terms energy: -156.832896 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -50.584 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -575.602705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.602705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924456 (E_RNA) where: Base-Base interactions energy: -427.973 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.001 local terms energy: -147.951212 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -572.107506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.729271 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.002 local terms energy: -156.614868 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -566.758952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164158 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -158.401 Base-Backbone interact. energy: 0.345 local terms energy: -147.738453 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -553.955164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.780009 (E_RNA) where: Base-Base interactions energy: -408.444 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.003 local terms energy: -146.333168 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -547.307305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.307305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745730 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.002 local terms energy: -150.892032 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -602.962678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.962678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.177458 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.449 local terms energy: -164.130487 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -51.464 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -602.776472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.776472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.938090 (E_RNA) where: Base-Base interactions energy: -436.669 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.005 local terms energy: -166.264227 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.332 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -591.028185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.028185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171209 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.019 local terms energy: -155.771440 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -595.289065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.289065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.397437 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.002 local terms energy: -152.050425 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -580.990363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681268 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.005 local terms energy: -155.067004 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -576.863611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.306228 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.004 local terms energy: -156.934781 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -564.125152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.306641 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.002 local terms energy: -142.713797 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -44.711 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -557.102376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.102376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.480837 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.281 local terms energy: -137.455169 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -550.733347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.733347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078274 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.190 local terms energy: -133.632559 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -46.333 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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -564.320717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.320717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.682233 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.004 local terms energy: -147.261248 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -606.216825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.216825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.402668 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.006 local terms energy: -165.590544 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.729 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: 447 Temperature: 0.950000 Total energy: -601.959222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161269 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.002 local terms energy: -167.111335 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -594.514923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.646451 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.003 local terms energy: -161.240348 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -594.214976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408854 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.001 local terms energy: -160.101731 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -582.737045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291126 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.003 local terms energy: -143.965120 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -572.465896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804636 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.005 local terms energy: -148.565672 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.523 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -571.343215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953574 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.018 local terms energy: -147.730631 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.754 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: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -546.660178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.660178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173035 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.001 local terms energy: -148.608804 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -47.288 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -557.318096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.318096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.776376 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.001 local terms energy: -150.261352 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -549.695758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044437 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.001 local terms energy: -147.012679 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.928 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -610.034214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.034214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.162538 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.126 local terms energy: -170.887002 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -586.895463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223278 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.578 local terms energy: -149.075454 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -584.749275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146766 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.002 local terms energy: -150.224136 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -585.993650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370483 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.000 local terms energy: -160.867339 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -582.846957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.846957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294114 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.001 local terms energy: -149.817715 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.460 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -576.554498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032426 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.009 local terms energy: -152.798116 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -561.966934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.966934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212155 (E_RNA) where: Base-Base interactions energy: -404.876 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.002 local terms energy: -157.334432 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -562.556478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.556478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833085 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.001 local terms energy: -151.475130 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -50.291 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -551.709896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930704 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.248 local terms energy: -143.219984 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -543.878802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.878802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298158 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.076 local terms energy: -143.280857 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -612.431589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.081749 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -177.691 Base-Backbone interact. energy: -0.042 local terms energy: -169.984138 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -602.870942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970811 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.003 local terms energy: -163.834453 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -584.759571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189666 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.002 local terms energy: -152.814107 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.654779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.216382 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.004 local terms energy: -149.632296 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -587.811207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.811207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033465 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.000 local terms energy: -160.537142 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -586.760709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.760709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963843 (E_RNA) where: Base-Base interactions energy: -428.685 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.002 local terms energy: -158.276878 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.548 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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -567.559032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.559032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.760339 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.003 local terms energy: -149.450215 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.832 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: 449 Temperature: 1.250000 Total energy: -564.468519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.468519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.508383 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.003 local terms energy: -152.642605 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -551.607548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.607548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130600 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.003 local terms energy: -137.735606 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -46.493 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -549.545565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.545565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953189 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.244 local terms energy: -145.899630 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -604.475918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.475918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525120 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.176 local terms energy: -166.102110 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -606.117945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381666 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.050 local terms energy: -169.240851 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -51.328 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -596.090666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481564 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.065 local terms energy: -158.482225 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -596.890553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.205146 (E_RNA) where: Base-Base interactions energy: -436.027 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.001 local terms energy: -161.177665 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -592.177155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455943 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.043 local terms energy: -159.090663 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -47.324 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -580.719214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052942 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -163.486 Base-Backbone interact. energy: 0.358 local terms energy: -153.747521 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -564.436206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943241 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.025 local terms energy: -147.770972 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -46.670 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: 450 Temperature: 1.250000 Total energy: -542.890790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.477161 (E_RNA) where: Base-Base interactions energy: -402.305 where: short stacking energy: -151.967 Base-Backbone interact. energy: 1.254 local terms energy: -142.426347 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -570.207838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317239 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.002 local terms energy: -157.581872 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -51.604 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: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -540.811634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918447 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.005 local terms energy: -140.403608 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -610.467143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.467143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586523 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -168.951483 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -51.663 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -606.104262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381101 (E_RNA) where: Base-Base interactions energy: -444.142 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.159 local terms energy: -162.080476 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -589.763886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307607 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -164.169 Base-Backbone interact. energy: 0.293 local terms energy: -162.763216 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -586.174966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.174966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.472528 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -167.044 Base-Backbone interact. energy: 0.205 local terms energy: -158.403661 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -584.442111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.442111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.604273 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.239 local terms energy: -157.513834 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.934 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -572.120541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.478005 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.578 local terms energy: -150.926956 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -575.203371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.508353 (E_RNA) where: Base-Base interactions energy: -429.757 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.161 local terms energy: -145.590369 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -564.304463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.304463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876876 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.789 local terms energy: -145.104800 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -541.416478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.416478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.810378 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -156.495 Base-Backbone interact. energy: 0.230 local terms energy: -138.002784 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -521.222489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.222489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.122103 (E_RNA) where: Base-Base interactions energy: -382.601 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.002 local terms energy: -139.519033 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -605.802430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.155462 (E_RNA) where: Base-Base interactions energy: -435.232 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.001 local terms energy: -170.922732 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -605.698991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.698991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.871764 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.000 local terms energy: -168.316020 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.440 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -598.247880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.247880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.311808 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.008 local terms energy: -167.077798 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -584.423641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.423641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723822 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.003 local terms energy: -149.552576 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -583.229581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753687 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.043 local terms energy: -150.218166 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -581.587005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944049 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.625 local terms energy: -156.879965 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -577.381028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661215 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.011 local terms energy: -163.202027 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -563.512339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.045353 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.001 local terms energy: -154.886754 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -559.587863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.587863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873461 (E_RNA) where: Base-Base interactions energy: -416.871 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.000 local terms energy: -143.002157 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.411 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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -552.101226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.101226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.283193 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.047 local terms energy: -144.416893 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -44.737 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -615.765524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.765524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.866161 (E_RNA) where: Base-Base interactions energy: -445.451 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.000 local terms energy: -170.415071 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -49.782 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -603.092048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.092048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350415 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.242 local terms energy: -161.461979 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -603.406236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.406236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791767 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.002 local terms energy: -168.349236 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -600.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.439606 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.241 local terms energy: -172.793658 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.639 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: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -575.147525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.147525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595270 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.006 local terms energy: -157.194216 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -570.656223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.872934 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -154.258 Base-Backbone interact. energy: 2.697 local terms energy: -153.054018 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.540 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -576.728955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505846 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.123 local terms energy: -151.797011 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.040 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -565.168304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.168304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357536 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.001 local terms energy: -146.360221 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -46.593 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: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -558.960989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491378 (E_RNA) where: Base-Base interactions energy: -409.360 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.157 local terms energy: -149.973845 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -551.199958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.199958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.583992 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.280 local terms energy: -145.468786 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.904 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -610.553130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.553130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.780415 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.000 local terms energy: -169.086379 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.468 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -594.030315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569821 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.000 local terms energy: -158.414323 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.762 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: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -595.422520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768829 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.002 local terms energy: -165.556096 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -592.564346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.971774 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.002 local terms energy: -161.639891 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.551 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -586.010942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145751 (E_RNA) where: Base-Base interactions energy: -424.945 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.868 local terms energy: -160.331914 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -566.962208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.239480 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.002 local terms energy: -147.866302 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -567.764834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.764834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159874 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.045 local terms energy: -151.875466 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -549.175563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775468 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.013 local terms energy: -138.354086 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -567.088312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408897 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.003 local terms energy: -146.375438 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -546.994043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446515 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.004 local terms energy: -139.788164 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -612.568431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.568431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571664 (E_RNA) where: Base-Base interactions energy: -447.302 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.001 local terms energy: -166.813884 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -601.201845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.359049 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.003 local terms energy: -157.755871 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -598.820577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.820577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.061895 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.238 local terms energy: -161.864211 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.763 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -595.477313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.632419 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.003 local terms energy: -164.129960 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -51.202 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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -582.771265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.890777 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.001 local terms energy: -154.004941 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -582.873382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925333 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -161.548 Base-Backbone interact. energy: 0.732 local terms energy: -158.783843 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.052 (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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -570.932100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.932100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.288597 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.000 local terms energy: -155.800562 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -561.043623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.043623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.283951 (E_RNA) where: Base-Base interactions energy: -408.842 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.043 local terms energy: -152.399296 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -47.910 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -551.694325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141010 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.002 local terms energy: -129.124528 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -533.870330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.870330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281917 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.015 local terms energy: -141.659708 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -46.331 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: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -607.127828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404092 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.001 local terms energy: -169.385422 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -592.569917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.852194 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.213 local terms energy: -158.899211 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -600.172184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.566764 (E_RNA) where: Base-Base interactions energy: -437.716 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.192 local terms energy: -162.658441 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -48.542 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -583.939663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.226653 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.001 local terms energy: -149.030893 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.382 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -582.053621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.053621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140942 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.005 local terms energy: -164.414684 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.087 (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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -575.918677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396935 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.002 local terms energy: -155.641390 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -576.653382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.653382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015132 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.003 local terms energy: -152.709952 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -563.149427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.149427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558341 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.002 local terms energy: -144.068233 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -48.251 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -550.175228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.175228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.888019 (E_RNA) where: Base-Base interactions energy: -414.004 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.003 local terms energy: -138.387162 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -540.244657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.244657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.514210 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.004 local terms energy: -134.241060 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -47.917 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -608.910959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.910959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.120822 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.002 local terms energy: -168.206159 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -598.701609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.701609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168945 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.002 local terms energy: -164.050179 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.580 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -597.441585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.745684 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.001 local terms energy: -162.539014 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -591.178387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.178387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459200 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.244 local terms energy: -155.550061 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -51.630 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: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -587.287883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.287883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135235 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.001 local terms energy: -152.617398 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.847 (S_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: -575.563473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.770279 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.003 local terms energy: -158.343373 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -558.024231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.024231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.323382 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.002 local terms energy: -146.862753 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -554.054690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.369444 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.223 local terms energy: -151.487342 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -48.250 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -559.305583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.305583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198047 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.002 local terms energy: -134.019083 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -545.026765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445587 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.003 local terms energy: -149.057031 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -609.506016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.506016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.683866 (E_RNA) where: Base-Base interactions energy: -445.859 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.002 local terms energy: -163.822270 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -50.883 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -604.810711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040857 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.005 local terms energy: -165.152396 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -600.221743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.677026 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.124 local terms energy: -158.010686 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.419 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: 458 Temperature: 1.050000 Total energy: -595.393801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.393801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785393 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.008 local terms energy: -158.353723 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.819 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -586.139857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446539 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.049 local terms energy: -145.376207 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -564.064346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400797 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.002 local terms energy: -139.701510 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -570.970120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.970120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459695 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.094 local terms energy: -154.938530 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.063 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: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -559.241325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.241325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833640 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.002 local terms energy: -147.828532 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -560.358455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865732 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.122 local terms energy: -139.862478 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -557.293927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.666885 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.003 local terms energy: -147.450722 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.307 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -607.307811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.623570 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.124 local terms energy: -164.077372 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -604.496125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.604723 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.044 local terms energy: -161.490232 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -598.096539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.096539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118222 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.002 local terms energy: -157.643489 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.839 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -596.330951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517969 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.000 local terms energy: -159.559768 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -598.669067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.669067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821836 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.041 local terms energy: -158.704702 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -51.617 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: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -565.806152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.806152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081293 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.001 local terms energy: -141.532721 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -49.693 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: 459 Temperature: 1.200000 Total energy: -564.473743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.473743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.768809 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.003 local terms energy: -147.921249 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -46.892 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -564.781531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381787 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.000 local terms energy: -152.286475 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -561.298469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.298469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623640 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.034 local terms energy: -152.500443 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -558.218787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.218787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456836 (E_RNA) where: Base-Base interactions energy: -409.113 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.001 local terms energy: -149.343066 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -608.163405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.163405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433613 (E_RNA) where: Base-Base interactions energy: -442.552 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.001 local terms energy: -165.880743 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -600.206646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.535720 (E_RNA) where: Base-Base interactions energy: -440.188 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.007 local terms energy: -160.404128 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.329 (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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -597.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750800 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.002 local terms energy: -162.559197 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.817 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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -586.715999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.986446 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.041 local terms energy: -146.302426 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.716 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -585.511787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.880630 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.239 local terms energy: -160.081006 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -574.988790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.988790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.196845 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.001 local terms energy: -143.884135 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -48.542 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -575.429471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084762 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -161.150 Base-Backbone interact. energy: 0.353 local terms energy: -154.434316 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -558.891912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.138878 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.123 local terms energy: -144.091075 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -46.973 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -563.178653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720496 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.002 local terms energy: -138.694916 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -567.772898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064926 (E_RNA) where: Base-Base interactions energy: -427.072 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.314 local terms energy: -141.261841 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -608.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261438 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.000 local terms energy: -163.539321 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.982 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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -608.006454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.006454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145125 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.001 local terms energy: -168.796527 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.721 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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -591.744167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222081 (E_RNA) where: Base-Base interactions energy: -443.071 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.001 local terms energy: -149.178264 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -590.494398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603563 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.003 local terms energy: -163.185450 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.084 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -585.754093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.242573 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -168.030 Base-Backbone interact. energy: 1.799 local terms energy: -155.993537 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -49.755 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: 461 Temperature: 1.150000 Total energy: -569.645765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236439 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.003 local terms energy: -147.742992 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -574.976987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247784 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.000 local terms energy: -147.109607 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -550.336834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.336834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647321 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.588 local terms energy: -135.361038 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -562.256991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.256991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558985 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.007 local terms energy: -149.921336 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -47.347 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: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -549.714761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.714761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.077896 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.023 local terms energy: -140.934730 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.878 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: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.788385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.788385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.982184 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.001 local terms energy: -161.489381 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -609.702845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.702845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.870923 (E_RNA) where: Base-Base interactions energy: -444.761 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.001 local terms energy: -165.109623 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.911 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: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -602.031717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.031717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250003 (E_RNA) where: Base-Base interactions energy: -447.123 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.006 local terms energy: -156.489280 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -579.078225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.275701 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.283 local terms energy: -150.636240 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -577.164648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401135 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -162.640 Base-Backbone interact. energy: 0.538 local terms energy: -155.153905 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -578.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050118 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.001 local terms energy: -155.866979 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -568.720023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.720023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.848520 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -161.439 Base-Backbone interact. energy: 0.080 local terms energy: -146.305902 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -542.532883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.532883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007627 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.136 local terms energy: -150.749396 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -561.953479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.953479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339545 (E_RNA) where: Base-Base interactions energy: -423.955 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.084 local terms energy: -139.102563 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -551.093811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.093811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.308920 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.004 local terms energy: -136.812891 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -606.351015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485136 (E_RNA) where: Base-Base interactions energy: -441.484 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.001 local terms energy: -165.000537 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -603.558520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.558520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670820 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.001 local terms energy: -165.456505 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -602.101506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.101506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421473 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.003 local terms energy: -159.834689 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -49.691 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -574.526594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183972 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.049 local terms energy: -154.955043 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -568.693326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.693326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289397 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.041 local terms energy: -151.027227 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -569.143858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.143858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458563 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.017 local terms energy: -144.369523 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.612 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -560.002209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.002209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664576 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.002 local terms energy: -140.596175 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -50.033 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -568.577019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105314 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.000 local terms energy: -144.040635 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -549.455955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.720309 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.005 local terms energy: -145.103267 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -557.001703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.001703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138995 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.061 local terms energy: -139.856353 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.700 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: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -614.104747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.104747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.414872 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.000 local terms energy: -163.355209 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -601.270331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.291027 (E_RNA) where: Base-Base interactions energy: -450.580 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.000 local terms energy: -150.843906 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -581.419854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561403 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.002 local terms energy: -152.208760 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -596.628664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146742 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.042 local terms energy: -166.360083 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.363 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: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -590.923990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051296 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.002 local terms energy: -159.209547 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.140 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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -564.591035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.734002 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.031 local terms energy: -147.969918 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -571.742696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.742696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794154 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.008 local terms energy: -141.939062 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.889 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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -569.661035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086539 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.001 local terms energy: -153.486285 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -47.218 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -551.989118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.989118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.528132 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.003 local terms energy: -139.510578 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -44.990 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: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -552.495438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.825202 (E_RNA) where: Base-Base interactions energy: -405.004 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.240 local terms energy: -147.581878 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -46.697 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: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -618.246044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.367660 (E_RNA) where: Base-Base interactions energy: -449.186 where: short stacking energy: -174.916 Base-Backbone interact. energy: -0.007 local terms energy: -169.174698 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -600.240072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.240072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437076 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.002 local terms energy: -167.117256 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.070 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -606.515186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.656671 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.001 local terms energy: -164.496486 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -584.355694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.355694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.643592 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.001 local terms energy: -159.425734 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -50.741 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: 465 Temperature: 1.100000 Total energy: -593.101775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356772 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.001 local terms energy: -158.355680 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -573.336503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915823 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.000 local terms energy: -156.116777 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.212 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -561.034202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.469798 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.045 local terms energy: -140.484851 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -548.852518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.852518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458404 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.007 local terms energy: -142.332140 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -544.188876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454474 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.036 local terms energy: -135.004720 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -48.851 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -542.606993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.606993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.065718 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.053 local terms energy: -134.306543 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.459 (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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577421 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -171.842 Base-Backbone interact. energy: -0.001 local terms energy: -164.276492 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -606.898668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.898668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117200 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.002 local terms energy: -164.447991 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -596.926062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.926062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217707 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.092352 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -595.332651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484686 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.005 local terms energy: -166.620770 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.407 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -585.844787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.844787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265084 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.001 local terms energy: -156.006897 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -567.975731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122829 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.002 local terms energy: -150.957174 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -559.164516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354938 (E_RNA) where: Base-Base interactions energy: -413.812 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.006 local terms energy: -145.536928 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.042 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: 466 Temperature: 1.250000 Total energy: -561.769220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.769220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979885 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.005 local terms energy: -154.324072 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.265 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: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -551.252967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.680380 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.174 local terms energy: -139.541463 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -539.284436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.284436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.575510 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.019 local terms energy: -129.570639 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -43.600 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -599.925809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121733 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.001 local terms energy: -165.626928 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -610.692760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.692760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.811219 (E_RNA) where: Base-Base interactions energy: -447.029 where: short stacking energy: -172.137 Base-Backbone interact. energy: 0.119 local terms energy: -163.901670 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -53.213 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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.402554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527814 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.014 local terms energy: -163.512447 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -586.112973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.678546 (E_RNA) where: Base-Base interactions energy: -428.868 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.042 local terms energy: -157.811638 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -596.791090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.791090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874775 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.001 local terms energy: -164.519725 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -579.979663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.246442 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.005 local terms energy: -155.234435 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.325 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: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -569.875272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203622 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.011 local terms energy: -150.903279 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -552.902702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.561226 (E_RNA) where: Base-Base interactions energy: -414.242 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.001 local terms energy: -139.318284 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -553.611212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.611212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913289 (E_RNA) where: Base-Base interactions energy: -409.714 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.042 local terms energy: -144.157114 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.988 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -539.443108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.443108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.878768 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.001 local terms energy: -139.113236 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -46.227 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -607.289557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.839732 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.003 local terms energy: -164.503790 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -601.658609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913624 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.002 local terms energy: -168.495293 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -48.875 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: 468 Temperature: 1.000000 Total energy: -588.396019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.396019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462948 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.001 local terms energy: -154.941936 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -584.586976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.586976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973169 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.013 local terms energy: -158.052923 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -565.005271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099862 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.004 local terms energy: -149.252371 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -568.733298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.733298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490808 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.003 local terms energy: -145.593280 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.114 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: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -560.606409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011456 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.098 local terms energy: -139.952994 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -554.788959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.788959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.015560 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.007 local terms energy: -137.509770 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -553.585976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.585976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.247533 (E_RNA) where: Base-Base interactions energy: -407.402 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.012 local terms energy: -146.833360 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -49.623 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -556.837250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663740 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.005 local terms energy: -147.490766 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -609.284493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.284493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447456 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.015 local terms energy: -164.020318 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -604.232081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531794 (E_RNA) where: Base-Base interactions energy: -443.842 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.001 local terms energy: -160.698066 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -596.870511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.870511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947683 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.001 local terms energy: -155.748816 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -584.586626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.586626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.827320 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.014 local terms energy: -160.667194 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.500 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -588.221765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746469 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.002 local terms energy: -158.018480 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 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: -558.601526 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.044 local terms energy: -136.518424 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -569.493854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787872 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.243 local terms energy: -154.384971 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -565.877738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.877738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348784 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.001 local terms energy: -156.012072 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -555.670496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358366 (E_RNA) where: Base-Base interactions energy: -404.574 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.001 local terms energy: -151.783010 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -539.160080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.160080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.406659 (E_RNA) where: Base-Base interactions energy: -397.691 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.100 local terms energy: -141.615559 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -604.945300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056380 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.078 local terms energy: -163.842267 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.458 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -609.382326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.382326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.529255 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.002 local terms energy: -170.012935 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.567 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -591.478978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.478978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550272 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.042 local terms energy: -160.870992 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -588.944431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362516 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.047 local terms energy: -154.944434 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -580.394763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.680871 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.001 local terms energy: -151.547914 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -576.259457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.259457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.496517 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.279 local terms energy: -147.435214 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -569.774611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.961776 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.002 local terms energy: -152.560918 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -565.657133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089855 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.007 local terms energy: -143.374301 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -553.486673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.706377 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.037 local terms energy: -140.327367 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -555.980007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.980007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.202698 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -164.359 Base-Backbone interact. energy: 0.162 local terms energy: -130.766035 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -48.750 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: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.784388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959483 (E_RNA) where: Base-Base interactions energy: -445.498 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.001 local terms energy: -160.460850 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.973 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -600.180704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650063 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -175.747 Base-Backbone interact. energy: -0.632 local terms energy: -157.284483 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -595.179562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.179562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306464 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.002 local terms energy: -164.621146 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -51.372 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: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -588.366497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528388 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.002 local terms energy: -156.978320 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.432 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: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -583.433567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.433567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879764 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.000 local terms energy: -154.202651 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -570.792827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.143008 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.150 local terms energy: -151.994075 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -565.803171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.803171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122877 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.001 local terms energy: -149.387583 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -551.216426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.216426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860921 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.633 local terms energy: -143.288574 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -561.072090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.172604 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.044 local terms energy: -154.243539 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.202 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -545.586734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815155 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.003 local terms energy: -148.696255 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -43.882 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -608.195568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349092 (E_RNA) where: Base-Base interactions energy: -448.339 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.008 local terms energy: -160.002757 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -607.592136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.592136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.890174 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.001 local terms energy: -165.027858 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -51.458 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -591.440095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.800988 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.003 local terms energy: -158.750063 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.313 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -590.829598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957252 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.038 local terms energy: -155.080705 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.215 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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -580.927213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968425 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.160 local terms energy: -153.530901 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -587.699017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.699017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.771883 (E_RNA) where: Base-Base interactions energy: -436.060 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.159 local terms energy: -151.552193 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -558.405294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.405294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556564 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.086 local terms energy: -148.334176 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -47.909 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -567.625056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.625056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830421 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.123 local terms energy: -148.914975 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -558.261117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031066 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -160.442 Base-Backbone interact. energy: 1.760 local terms energy: -148.118260 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -545.012760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.012760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403736 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.069 local terms energy: -128.276872 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -604.309247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.309247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.540724 (E_RNA) where: Base-Base interactions energy: -444.389 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.576 local terms energy: -159.575498 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.343 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: 473 Temperature: 0.950000 Total energy: -592.341647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.556132 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.001 local terms energy: -157.285460 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.315 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -601.354546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575598 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.002 local terms energy: -150.784905 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -587.929774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071734 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.002 local terms energy: -153.692405 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -51.079 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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -584.820389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988921 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.009 local terms energy: -154.434535 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -584.626661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928705 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.005 local terms energy: -158.126792 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -555.183072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.183072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.510061 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.009 local terms energy: -137.788445 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -562.409936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.409936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969391 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.413 local terms energy: -146.918888 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -48.527 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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -552.402185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540935 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.001 local terms energy: -139.518904 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -549.255393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.255393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.413974 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.020 local terms energy: -134.844005 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -48.871 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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.631305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.631305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.148114 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.001 local terms energy: -169.488211 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.269 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -601.826636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.826636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.215188 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.044 local terms energy: -167.056894 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -594.762894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.762894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.267946 (E_RNA) where: Base-Base interactions energy: -436.978 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.001 local terms energy: -158.288764 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -51.497 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -592.300609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457526 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.001 local terms energy: -160.365102 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -586.028056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.028056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.204417 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.001 local terms energy: -146.510763 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -579.629934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.629934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837705 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.001 local terms energy: -154.454300 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.986 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: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -567.829226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034098 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.004 local terms energy: -148.998219 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -49.351 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -556.774713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.934664 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -155.979 Base-Backbone interact. energy: 0.022 local terms energy: -145.710026 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -550.343342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.669855 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.001 local terms energy: -145.614327 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.892 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: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -563.477092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718160 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.607 local terms energy: -145.250182 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.241 (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: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -599.785984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.785984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214125 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.000 local terms energy: -167.053481 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -602.979308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.181456 (E_RNA) where: Base-Base interactions energy: -438.857 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.001 local terms energy: -164.323796 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -594.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.854874 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.291 local terms energy: -154.612161 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -594.580135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.580135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825737 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.003 local terms energy: -157.112075 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -584.597233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.855032 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.124 local terms energy: -153.866018 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.494 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -574.945492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.945492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090751 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.001 local terms energy: -145.703103 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.727 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: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -571.747524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.747524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.922352 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.000 local terms energy: -146.042441 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.248 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: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -562.965530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.076259 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.064 local terms energy: -147.648846 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -47.832 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: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -554.968903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580583 (E_RNA) where: Base-Base interactions energy: -410.853 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.001 local terms energy: -145.238068 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -549.059744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.059744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.585222 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.002 local terms energy: -137.484192 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.206 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -609.806323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.806323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.003677 (E_RNA) where: Base-Base interactions energy: -450.106 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.001 local terms energy: -159.896792 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.451588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.451588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.692527 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.813051 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -595.204054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.547558 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.001 local terms energy: -161.988746 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.674 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: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -584.223556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576222 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.415 local terms energy: -148.202165 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -49.330 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -588.487569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854425 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.007 local terms energy: -152.779477 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -572.973979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245186 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.000 local terms energy: -150.497155 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -568.779035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982659 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.856 local terms energy: -153.947817 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -51.039 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -554.125349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270354 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.157 local terms energy: -142.853555 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -47.282 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: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -551.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147695 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.014 local terms energy: -138.779740 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -46.675 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: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -545.746177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.032095 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.094 local terms energy: -129.837511 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -48.297 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -609.180775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.180775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.350938 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.041 local terms energy: -168.247200 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.076 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -603.901855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.901855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043458 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -170.081067 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -51.885 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -587.969313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217883 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.003 local terms energy: -165.928159 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -585.072200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410264 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.010 local terms energy: -153.327860 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -51.421 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -580.580563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.580563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636977 (E_RNA) where: Base-Base interactions energy: -428.578 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.002 local terms energy: -152.057086 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.782 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: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -579.707214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.707214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.095430 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.009 local terms energy: -149.523206 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.904 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: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -568.816553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.816553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.453701 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.001 local terms energy: -140.555244 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -48.894 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: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -562.187930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732863 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.001 local terms energy: -149.608206 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -556.206145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.477845 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.022 local terms energy: -132.573068 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -8.951 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -49.283 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: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -541.030878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.030878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504206 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.872 local terms energy: -144.255192 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -610.763863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.763863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.900542 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.004 local terms energy: -162.344352 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -600.485266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831365 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.014 local terms energy: -165.675593 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -594.362376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387607 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.042 local terms energy: -151.500745 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.809 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -588.783394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968408 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -176.505 Base-Backbone interact. energy: -0.001 local terms energy: -149.448450 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -595.354531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565729 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.006 local terms energy: -167.953446 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.839 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: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -581.824485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.319090 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.001 local terms energy: -155.899252 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.824 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: 478 Temperature: 1.200000 Total energy: -570.886844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393295 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.003 local terms energy: -147.291316 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -49.729 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: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -553.041494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.041494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847424 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.009 local terms energy: -138.483746 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -543.706200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.706200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.835318 (E_RNA) where: Base-Base interactions energy: -406.042 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.011 local terms energy: -137.782254 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -46.155 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: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -551.253038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685083 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.014 local terms energy: -141.486740 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -609.168669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.168669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.284798 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.004 local terms energy: -169.614996 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -599.104111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.351542 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.003 local terms energy: -163.124025 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.959 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -595.223406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.223406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604680 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.003 local terms energy: -156.811233 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -591.028974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.028974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.639210 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.001 local terms energy: -162.034867 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -581.389574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.389574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023209 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.243 local terms energy: -153.602268 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.303 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -576.344203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517154 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.105 local terms energy: -146.364261 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -570.087981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286120 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.002 local terms energy: -144.524481 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.054 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: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -564.472755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.842886 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.126 local terms energy: -149.378268 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -542.416191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.416191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.860159 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.004 local terms energy: -133.656018 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -46.461 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -565.885573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.134888 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -159.578 Base-Backbone interact. energy: 1.278 local terms energy: -141.440768 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -47.036 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: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -607.511125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.511125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.640996 (E_RNA) where: Base-Base interactions energy: -442.919 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.001 local terms energy: -164.721075 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.549 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: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -599.019760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.019760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.149896 (E_RNA) where: Base-Base interactions energy: -446.985 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.003 local terms energy: -152.161595 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.422 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: 480 Temperature: 1.000000 Total energy: -599.674231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049867 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.002 local terms energy: -158.706347 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -587.507333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.507333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833486 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -168.100 Base-Backbone interact. energy: 2.446 local terms energy: -151.146379 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -571.655008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963174 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.167 local terms energy: -149.829119 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -49.859 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: 480 Temperature: 1.150000 Total energy: -574.611770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804009 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.066 local terms energy: -149.055982 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.016 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -568.256399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.256399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487571 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.002 local terms energy: -146.816329 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -553.590578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184061 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.006 local terms energy: -142.007190 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -49.851 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: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -558.132294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.132294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.279570 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.043 local terms energy: -126.814843 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -47.656 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: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -551.180211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687473 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.043 local terms energy: -138.389532 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -609.758136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.758136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.818510 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.001 local terms energy: -163.135642 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.446 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -603.938383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151684 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.004 local terms energy: -165.460976 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -52.544 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: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.626371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833924 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.003 local terms energy: -159.753602 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.459 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: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -573.092727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796069 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.221 local terms energy: -145.115378 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -577.165440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.165440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404033 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.026 local terms energy: -154.730185 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.277 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -581.152102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.574694 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.009 local terms energy: -145.549999 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -571.757233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008601 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.001 local terms energy: -149.630483 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -49.064 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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -575.059494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299267 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.015 local terms energy: -151.725223 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -51.137 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: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -561.870065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.870065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.450177 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.124 local terms energy: -151.037534 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -528.626247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.626247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.009606 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.007 local terms energy: -134.849333 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -43.036 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -614.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.537064 (E_RNA) where: Base-Base interactions energy: -444.943 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.042 local terms energy: -169.552416 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -603.013378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.289874 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.002 local terms energy: -164.364281 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.408 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -595.999343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.073816 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.002 local terms energy: -154.813786 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.455 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: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -580.243398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.243398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.678407 (E_RNA) where: Base-Base interactions energy: -422.389 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.002 local terms energy: -158.348267 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -582.680486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221122 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.000 local terms energy: -159.849212 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -569.168824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.168824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769904 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.002 local terms energy: -150.288994 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -585.875503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959154 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.003 local terms energy: -163.483605 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -566.150778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.252940 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.123 local terms energy: -144.080390 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.518 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: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -559.108921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.108921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990068 (E_RNA) where: Base-Base interactions energy: -417.787 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.486 local terms energy: -141.717069 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -513.857505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.857505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232427 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.022 local terms energy: -125.522344 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -42.007 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: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -613.307122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.307122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.451840 (E_RNA) where: Base-Base interactions energy: -449.352 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.001 local terms energy: -164.099039 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -50.856 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -605.771462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.771462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961626 (E_RNA) where: Base-Base interactions energy: -441.346 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.001 local terms energy: -164.614950 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -596.543774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606518 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.001 local terms energy: -157.706036 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -590.693491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045300 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.003 local terms energy: -161.517470 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -580.965410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063400 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.002 local terms energy: -149.913984 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.842 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -576.768053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071405 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.015 local terms energy: -151.927884 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.677 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -558.222040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.222040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765448 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.009 local terms energy: -138.737554 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -567.490508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.745914 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.161 local terms energy: -138.043986 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.417 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: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -568.520526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.788801 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.001 local terms energy: -154.225594 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -522.913667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.913667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.199642 (E_RNA) where: Base-Base interactions energy: -411.709 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.145 local terms energy: -111.346421 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -42.265 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: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -610.836266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.836266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.097929 (E_RNA) where: Base-Base interactions energy: -446.595 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.004 local terms energy: -164.928688 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -605.404696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.404696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505682 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.005 local terms energy: -165.441261 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -593.742861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.063689 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.003 local terms energy: -160.704516 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -589.344142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490199 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.001 local terms energy: -157.867756 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -586.620648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.620648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006677 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.003 local terms energy: -152.709996 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -579.956821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339911 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.001 local terms energy: -151.990351 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -569.862184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.862184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394015 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.291 local terms energy: -150.014007 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.790 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: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -561.606076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.368596 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.291 local terms energy: -146.527557 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -560.466998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.573586 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -158.672 Base-Backbone interact. energy: 1.883 local terms energy: -148.504787 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.613 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: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -537.160608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.160608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502179 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.004 local terms energy: -130.449069 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -46.503 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: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -611.898129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.976291 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.001 local terms energy: -162.863290 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -52.718 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -601.118169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.118169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372277 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.004 local terms energy: -160.382531 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -616.838532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.838532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.018808 (E_RNA) where: Base-Base interactions energy: -447.536 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.001 local terms energy: -169.482327 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -593.972188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.972188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255963 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.001 local terms energy: -164.782778 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -578.648542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806452 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.005 local terms energy: -153.796754 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.826 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: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -582.974422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.974422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301860 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.301 local terms energy: -150.657294 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -567.424676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.424676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459527 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.083 local terms energy: -148.303710 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -561.450921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.621905 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.003 local terms energy: -145.106173 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -48.722 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: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -550.493475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.493475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272017 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.173 local terms energy: -148.250391 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -544.009144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.009144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450517 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.124 local terms energy: -126.283094 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -619.590037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.590037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.687714 (E_RNA) where: Base-Base interactions energy: -450.990 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.000 local terms energy: -168.697608 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -52.484 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -606.397419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.397419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520746 (E_RNA) where: Base-Base interactions energy: -449.222 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.003 local terms energy: -157.296389 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.980 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: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -598.085654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.380331 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.000 local terms energy: -166.712128 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -589.472126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.472126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799525 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.001 local terms energy: -151.853431 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -565.547757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.547757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.705032 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.304 local terms energy: -140.225075 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -578.925937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.363882 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.010 local terms energy: -153.991049 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -51.134 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -579.238999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071850 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.406 local terms energy: -159.509690 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -50.189 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: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -558.964986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.415654 (E_RNA) where: Base-Base interactions energy: -419.360 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.043 local terms energy: -140.012337 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -545.936805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.126188 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.000 local terms energy: -140.176632 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -49.115 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -567.996990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.996990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763313 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.002 local terms energy: -145.626199 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -612.468275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.468275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.575592 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.214 local terms energy: -170.072521 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -607.910320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.055535 (E_RNA) where: Base-Base interactions energy: -444.426 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.000 local terms energy: -163.629134 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -597.352955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.614501 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.045 local terms energy: -168.192436 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -589.876031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071369 (E_RNA) where: Base-Base interactions energy: -441.493 where: short stacking energy: -169.863 Base-Backbone interact. energy: 0.945 local terms energy: -149.523675 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.587 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: 487 Temperature: 1.100000 Total energy: -567.515709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702079 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.109 local terms energy: -145.429169 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -48.666 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: 487 Temperature: 1.150000 Total energy: -577.983649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.180486 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.002 local terms energy: -155.333570 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -581.376750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.727410 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.005 local terms energy: -153.787036 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -562.565253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.565253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430207 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.051 local terms energy: -146.819905 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -563.288806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453654 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.004 local terms energy: -149.766043 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -559.194362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.194362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.278870 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.250 local terms energy: -142.497774 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.669 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: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -609.590922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846731 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.002 local terms energy: -172.203132 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -601.886774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224599 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.001 local terms energy: -161.380850 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -595.743693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306990 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.003 local terms energy: -159.598462 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -592.599829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.599829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759770 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.006 local terms energy: -158.591852 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.179 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: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -576.894732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193012 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.239 local terms energy: -154.911921 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -552.597054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979656 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.007 local terms energy: -147.443305 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -569.825614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.825614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166752 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.000 local terms energy: -149.998688 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -559.441737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673551 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.001 local terms energy: -143.011547 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.424 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -569.117869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.117869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.703364 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.003 local terms energy: -149.594516 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -51.357 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: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -526.995908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.995908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.520796 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.015 local terms energy: -129.288282 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -41.771 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: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -612.177289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.177289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.382313 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.001 local terms energy: -167.974626 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -49.298 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -604.582495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.582495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.879678 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.041 local terms energy: -168.018028 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -598.127765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518025 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.044 local terms energy: -162.025518 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -585.727961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.727961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116455 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.238 local terms energy: -157.910354 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -582.427785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.686046 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.000 local terms energy: -163.317231 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.152 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: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -572.250036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.547772 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.002 local terms energy: -146.878402 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -544.563523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.563523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898363 (E_RNA) where: Base-Base interactions energy: -400.814 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.126 local terms energy: -143.958508 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -568.453447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.453447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.523769 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.008 local terms energy: -160.408543 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -546.767651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725710 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.004 local terms energy: -133.863474 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -548.565020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860811 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.097 local terms energy: -144.516131 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -607.864019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.864019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.059994 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.001 local terms energy: -166.117885 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -604.781547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.781547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940210 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.001 local terms energy: -169.097685 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -602.874120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.043996 (E_RNA) where: Base-Base interactions energy: -441.588 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.001 local terms energy: -161.454433 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -589.423519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803483 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.062 local terms energy: -159.716718 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -579.729271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824040 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -165.543 Base-Backbone interact. energy: 1.219 local terms energy: -154.663890 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -572.548676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.548676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864478 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.000 local terms energy: -148.633720 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -47.657 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: 490 Temperature: 1.200000 Total energy: -565.678933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.678933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.109268 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.005 local terms energy: -142.767297 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -557.390851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713325 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.241 local terms energy: -144.605527 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -554.985832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.985832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.590070 (E_RNA) where: Base-Base interactions energy: -411.247 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.022 local terms energy: -144.321863 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -48.471 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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -551.019196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.019196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.260668 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -144.559894 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -48.103 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: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -610.208901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914155 (E_RNA) where: Base-Base interactions energy: -445.218 where: short stacking energy: -176.336 Base-Backbone interact. energy: -0.008 local terms energy: -165.688510 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -601.452563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.452563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681827 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.001 local terms energy: -159.131121 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -597.436337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505974 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.009 local terms energy: -156.098451 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -587.571826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.571826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.813855 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.003 local terms energy: -153.519101 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -585.537477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033369 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.130 local terms energy: -156.014697 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -561.245439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.245439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693417 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.042 local terms energy: -150.128093 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -559.376264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.376264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686207 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.003 local terms energy: -142.486105 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -569.012686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274506 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.003 local terms energy: -142.903589 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -553.497629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.497629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964091 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.001 local terms energy: -133.323483 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -527.310629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.310629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.582927 (E_RNA) where: Base-Base interactions energy: -398.679 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.003 local terms energy: -128.901452 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -46.314 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: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -616.428151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.428151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.740912 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.001 local terms energy: -170.902238 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -50.855 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: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -605.258112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365669 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.001 local terms energy: -161.144157 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -595.751651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837173 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.001 local terms energy: -156.487186 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -584.995282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.995282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316730 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -167.524 Base-Backbone interact. energy: 1.799 local terms energy: -158.671499 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -572.516568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.516568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763135 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.006 local terms energy: -148.183532 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -578.901004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.901004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960155 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.003 local terms energy: -149.663920 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.467 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: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -579.204739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.204739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361153 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.001 local terms energy: -156.347868 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.963 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: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -568.386809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.386809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819754 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.001 local terms energy: -158.501557 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -549.030020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.222522 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.041 local terms energy: -144.308350 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -49.321 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: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -549.764590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.764590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139440 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.289 local terms energy: -131.499050 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -50.045 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: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -617.725913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.725913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.902113 (E_RNA) where: Base-Base interactions energy: -448.409 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.001 local terms energy: -169.492388 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.513 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: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -594.173779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.173779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435290 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.002 local terms energy: -154.244896 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -598.516027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.516027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.615371 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.005 local terms energy: -160.898878 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -50.125 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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -585.323582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.880666 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.001 local terms energy: -153.648567 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -577.264014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574257 (E_RNA) where: Base-Base interactions energy: -427.735 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.405 local terms energy: -150.633944 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -575.283441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.283441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365059 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.007 local terms energy: -157.404406 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.096 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: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -578.676985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145165 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.002 local terms energy: -147.346018 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.676 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -561.003040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.180261 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.007 local terms energy: -146.350682 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -47.374 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -561.360785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604087 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.001 local terms energy: -146.492833 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.627 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -549.492221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.492221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.608851 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.242 local terms energy: -135.347973 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -48.019 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: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -606.901285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.901285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077967 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.001 local terms energy: -167.669140 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.929 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -597.072583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339443 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.004 local terms energy: -162.651615 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.652 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: 494 Temperature: 1.000000 Total energy: -594.597334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980444 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.003 local terms energy: -165.608055 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -591.544910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.710679 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.000 local terms energy: -167.519934 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -584.227390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633660 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.002 local terms energy: -158.467918 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -580.017359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214430 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.291 local terms energy: -162.197924 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -578.011521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411466 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.168 local terms energy: -155.484608 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -561.777487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.777487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206920 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.016 local terms energy: -147.689949 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -48.263 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -552.628071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.628071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082154 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.010 local terms energy: -129.933609 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -47.270 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -543.564534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025822 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.016 local terms energy: -125.143466 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -610.353551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.401720 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -175.742 Base-Backbone interact. energy: -0.000 local terms energy: -164.310120 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -605.406640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.790706 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.001 local terms energy: -161.396706 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -594.990923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.990923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295004 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.002 local terms energy: -162.243196 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -591.677514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817466 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.008 local terms energy: -156.701267 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.725 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: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -583.461402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699800 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.122 local terms energy: -158.221066 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -51.053 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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -579.579624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.707504 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.000 local terms energy: -156.401126 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -51.167 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: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -576.862813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521745 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -169.063 Base-Backbone interact. energy: 0.303 local terms energy: -150.189817 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -539.316739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.316739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.868621 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.009 local terms energy: -125.519466 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -539.916662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.916662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.251025 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.027 local terms energy: -136.192859 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -550.725138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242440 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -160.089 Base-Backbone interact. energy: 0.006 local terms energy: -129.885681 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -600.220964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.220964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327895 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.000 local terms energy: -161.678275 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -598.118543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587252 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.004 local terms energy: -160.172362 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -604.405307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.405307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.708243 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.041 local terms energy: -165.667318 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.153 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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -587.582986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739432 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.051 local terms energy: -157.513014 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -595.421379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738498 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.000 local terms energy: -158.046846 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -577.013084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.414205 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.024 local terms energy: -155.065884 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -576.948357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139274 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -165.953 Base-Backbone interact. energy: 0.399 local terms energy: -154.011455 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -51.086 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: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -538.754006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.627083 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.249 local terms energy: -143.262669 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -558.706664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.706664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.946521 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.008 local terms energy: -136.489867 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -47.246 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -548.765406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.765406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320281 (E_RNA) where: Base-Base interactions energy: -416.617 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.001 local terms energy: -132.702097 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -49.136 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: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -604.845634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965684 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.000 local terms energy: -161.232722 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.402 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: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -601.148446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.148446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376978 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.034 local terms energy: -165.745220 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -590.514247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775931 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.001 local terms energy: -154.737778 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -581.622447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995935 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.006 local terms energy: -157.561615 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -587.441141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584628 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.005 local terms energy: -149.798934 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -51.104 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: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -580.607634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890741 (E_RNA) where: Base-Base interactions energy: -433.030 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.152 local terms energy: -147.796154 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -564.287612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.287612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408932 (E_RNA) where: Base-Base interactions energy: -414.741 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.007 local terms energy: -149.661108 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.131 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: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -567.020741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.020741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116304 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.000 local terms energy: -145.587468 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -539.632464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.632464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938570 (E_RNA) where: Base-Base interactions energy: -402.543 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.086 local terms energy: -137.310277 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -46.514 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: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -541.585151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.585151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.946709 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.203 local terms energy: -137.439368 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -603.052406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.374681 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.020 local terms energy: -161.584248 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.924 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: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -599.071037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.071037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.341886 (E_RNA) where: Base-Base interactions energy: -438.106 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.001 local terms energy: -161.235279 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -599.853611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.992462 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.012 local terms energy: -170.248208 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -575.242955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.242955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577302 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.017 local terms energy: -147.929369 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -580.148452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.148452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.457646 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.050 local terms energy: -158.414181 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -573.513738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.351161 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.004 local terms energy: -146.602030 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -565.829926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.829926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.035715 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.006 local terms energy: -148.835233 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -552.917622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318832 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.126 local terms energy: -147.199828 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -50.416 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: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -549.514614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.514614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954134 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.039 local terms energy: -150.151920 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -570.665711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.665711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.847085 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.156 local terms energy: -147.032740 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -47.733 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: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -597.714510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.714510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.835941 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.044 local terms energy: -168.213503 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -602.590014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.590014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.711582 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.049 local terms energy: -155.583192 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -596.390217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.390217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565395 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.014 local terms energy: -156.073446 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -584.101909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306001 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -163.833 Base-Backbone interact. energy: 0.775 local terms energy: -157.851302 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -581.992721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348052 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.171 local terms energy: -151.410609 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -46.359 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -576.016711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.304925 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.010 local terms energy: -150.745862 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.641 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: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -572.751058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105734 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.041 local terms energy: -151.739577 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.719 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: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -557.644197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.644197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.012202 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.013 local terms energy: -144.800510 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -554.569143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.753642 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.016 local terms energy: -130.785177 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -49.747 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: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -550.639699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757723 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.003 local terms energy: -135.907683 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.118 (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: 500 Temperature: 0.900000 Total energy: -606.421698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.578297 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.001 local terms energy: -173.947281 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -50.576 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -603.943311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.943311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041451 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.008 local terms energy: -167.130175 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.877 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -585.413234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.413234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770136 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.052 local terms energy: -163.614707 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -584.544183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.722776 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -153.360455 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -50.992 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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -586.025413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.025413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129880 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.004 local terms energy: -147.513931 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -560.901525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.901525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536066 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -160.805 Base-Backbone interact. energy: 0.519 local terms energy: -135.257213 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -562.874946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517675 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.000 local terms energy: -143.647044 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.591 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: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -560.379500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.879283 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.012 local terms energy: -151.951561 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -549.297452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.297452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.401972 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.025 local terms energy: -153.064570 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -550.139331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.139331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.268036 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.005 local terms energy: -151.451200 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -609.586945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.586945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.808477 (E_RNA) where: Base-Base interactions energy: -450.691 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.001 local terms energy: -159.116509 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.757 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: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -599.104419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222910 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.005 local terms energy: -163.888265 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -595.392184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590358 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.005 local terms energy: -159.156883 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -51.956 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: 501 Temperature: 1.050000 Total energy: -576.887114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956445 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.001 local terms energy: -146.253449 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -573.634036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877428 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.000 local terms energy: -149.414018 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -579.828477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938916 (E_RNA) where: Base-Base interactions energy: -419.490 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.008 local terms energy: -160.440977 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -551.822220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.822220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.265470 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.044 local terms energy: -134.168061 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -46.236 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: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -557.174483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.174483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.364639 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.032 local terms energy: -141.762398 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.059 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: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -552.865581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.865581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.401215 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.240 local terms energy: -125.823299 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.525 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: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -564.802331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.802331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251456 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.240 local terms energy: -147.857720 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -50.104 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14086821 moves confirmed later: 14292073 all moves confirmed: 28378894 percent of confirmed moves: 3.547362 current total energy: -574.010570 recalc. total energy: -574.010570 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13883371 moves confirmed later: 14086817 all moves confirmed: 27970188 percent of confirmed moves: 3.496274 current total energy: -564.042663 recalc. total energy: -564.042663 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15417103 moves confirmed later: 15659733 all moves confirmed: 31076836 percent of confirmed moves: 3.884605 current total energy: -554.206202 recalc. total energy: -554.206202 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15066508 moves confirmed later: 15279277 all moves confirmed: 30345785 percent of confirmed moves: 3.793223 current total energy: -553.753375 recalc. total energy: -553.753375 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13896832 moves confirmed later: 14091653 all moves confirmed: 27988485 percent of confirmed moves: 3.498561 current total energy: -548.448842 recalc. total energy: -548.448842 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14094525 moves confirmed later: 14290021 all moves confirmed: 28384546 percent of confirmed moves: 3.548068 current total energy: -531.201679 recalc. total energy: -531.201679 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13821782 moves confirmed later: 14022851 all moves confirmed: 27844633 percent of confirmed moves: 3.480579 current total energy: -501.272807 recalc. total energy: -501.272807 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14938686 moves confirmed later: 15157116 all moves confirmed: 30095802 percent of confirmed moves: 3.761975 current total energy: -470.539073 recalc. total energy: -470.539073 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14358293 moves confirmed later: 14562975 all moves confirmed: 28921268 percent of confirmed moves: 3.615159 current total energy: -513.189555 recalc. total energy: -513.189555 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13729124 moves confirmed later: 13920270 all moves confirmed: 27649394 percent of confirmed moves: 3.456174 current total energy: -475.085998 recalc. total energy: -475.085998 out arg RESULTS//1/H118-9c01a604_01 Time of doing 8000000 iterations: 6218.853 seconds