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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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/H148-31da6a91/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H148-31da6a91/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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -383.555099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.555099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786267 (E_RNA) where: Base-Base interactions energy: -283.588 where: short stacking energy: -105.016 Base-Backbone interact. energy: 1.218 local terms energy: -113.416601 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -388.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035792 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.141876 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -417.776511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.776511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.295432 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.202 local terms energy: -123.322097 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 19.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216977 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.166 local terms energy: -116.821817 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 18.503 (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: 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -416.330900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.330900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.196623 (E_RNA) where: Base-Base interactions energy: -309.944 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.563 local terms energy: -122.982577 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 16.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -454.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580555 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.791 local terms energy: -136.894795 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 21.107 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.835743 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.722 local terms energy: -122.951374 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 19.600 (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: 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.236555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574649 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.471 local terms energy: -127.713214 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -460.999908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.999908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.342494 (E_RNA) where: Base-Base interactions energy: -336.181 where: short stacking energy: -128.783 Base-Backbone interact. energy: 0.967 local terms energy: -137.128653 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 11.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -386.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602543 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.885 local terms energy: -112.171601 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -424.380987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.254002 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.093 local terms energy: -114.599583 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -374.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545637 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.051 Base-Backbone interact. energy: 6.348 local terms energy: -109.180122 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -466.195624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.195624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.124131 (E_RNA) where: Base-Base interactions energy: -346.362 where: short stacking energy: -129.970 Base-Backbone interact. energy: -1.142 local terms energy: -137.619639 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -459.769139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.769139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.838448 (E_RNA) where: Base-Base interactions energy: -337.134 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.595 local terms energy: -134.111226 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085104 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -115.107 Base-Backbone interact. energy: -1.491 local terms energy: -116.636447 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -430.266809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.266809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.261836 (E_RNA) where: Base-Base interactions energy: -313.093 where: short stacking energy: -133.126 Base-Backbone interact. energy: 2.707 local terms energy: -130.366217 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -417.183667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.183667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.209956 (E_RNA) where: Base-Base interactions energy: -303.172 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.415 local terms energy: -119.622872 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -480.773332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.773332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.901372 (E_RNA) where: Base-Base interactions energy: -362.262 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.302 local terms energy: -135.337580 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 17.128 (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: 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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -448.081580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.081580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.077080 (E_RNA) where: Base-Base interactions energy: -332.018 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.022 local terms energy: -123.036755 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -432.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.971117 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.526 local terms energy: -112.418243 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -438.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618839 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.115 local terms energy: -127.856832 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -461.276900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.276900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959933 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.993 local terms energy: -130.477848 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438983 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.038 local terms energy: -104.230868 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -476.925806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.925806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.843553 (E_RNA) where: Base-Base interactions energy: -354.120 where: short stacking energy: -131.783 Base-Backbone interact. energy: -1.502 local terms energy: -136.221092 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 14.918 (S_DIST_RNA) chem. 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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -445.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.239297 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -124.720 Base-Backbone interact. energy: -1.278 local terms energy: -131.796477 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 16.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -458.528059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.528059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.305665 (E_RNA) where: Base-Base interactions energy: -344.674 where: short stacking energy: -130.319 Base-Backbone interact. energy: -0.012 local terms energy: -118.619913 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -477.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242244 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.134 local terms energy: -122.285969 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -452.456734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.060783 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.043 local terms energy: -108.676912 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478166 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.044 local terms energy: -122.343748 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -476.896889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.896889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.213848 (E_RNA) where: Base-Base interactions energy: -344.548 where: short stacking energy: -125.795 Base-Backbone interact. energy: -0.137 local terms energy: -151.528918 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 19.317 (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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -479.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713176 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.636 local terms energy: -135.759537 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -451.302947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.302947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.607073 (E_RNA) where: Base-Base interactions energy: -323.720 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.603 local terms energy: -137.283986 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -504.250249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365456 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.110 local terms energy: -132.431974 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -459.674848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.674848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.142860 (E_RNA) where: Base-Base interactions energy: -341.406 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.269 local terms energy: -125.741839 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -456.122549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.122549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.662657 (E_RNA) where: Base-Base interactions energy: -336.480 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.003 local terms energy: -126.179202 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.077149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655706 (E_RNA) where: Base-Base interactions energy: -275.528 where: short stacking energy: -104.630 Base-Backbone interact. energy: 0.285 local terms energy: -114.412352 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -468.800056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.800056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.911455 (E_RNA) where: Base-Base interactions energy: -345.057 where: short stacking energy: -128.706 Base-Backbone interact. energy: -0.913 local terms energy: -136.942009 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 14.111 (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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -490.251754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.251754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.154409 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -128.885 Base-Backbone interact. energy: -1.572 local terms energy: -125.365647 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.759662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.549300 (E_RNA) where: Base-Base interactions energy: -336.268 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.425 local terms energy: -138.829979 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -497.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264590 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.106 local terms energy: -129.991132 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -442.246713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.246713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.634367 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -133.283 Base-Backbone interact. energy: -1.104 local terms energy: -119.371122 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 10.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -494.200796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.200796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170061 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.082 local terms energy: -129.247327 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -443.442672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.442672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980204 (E_RNA) where: Base-Base interactions energy: -318.059 where: short stacking energy: -113.967 Base-Backbone interact. energy: 1.663 local terms energy: -130.991378 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -383.081471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116393 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.581 local terms energy: -109.211678 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -487.708603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.708603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.539978 (E_RNA) where: Base-Base interactions energy: -366.621 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.575 local terms energy: -130.344007 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -450.614984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.614984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.246135 (E_RNA) where: Base-Base interactions energy: -341.085 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.352 local terms energy: -126.809650 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 17.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -504.373475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823196 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.325 local terms energy: -140.978533 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.584833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282854 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -133.602 Base-Backbone interact. energy: -1.046 local terms energy: -134.865944 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -498.878599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.906891 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.130 local terms energy: -135.963269 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -438.511626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.511626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.277897 (E_RNA) where: Base-Base interactions energy: -332.914 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.136 local terms energy: -115.957877 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -469.168015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.274002 (E_RNA) where: Base-Base interactions energy: -358.641 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.048 local terms energy: -125.217744 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -392.490610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.575230 (E_RNA) where: Base-Base interactions energy: -280.361 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.145 local terms energy: -117.068832 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -491.492995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.492995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.446645 (E_RNA) where: Base-Base interactions energy: -362.394 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.636 local terms energy: -132.550958 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -499.434669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.434669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.290335 (E_RNA) where: Base-Base interactions energy: -360.426 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.836 local terms energy: -146.029025 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -464.138154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.138154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.279980 (E_RNA) where: Base-Base interactions energy: -339.123 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.552 local terms energy: -142.605181 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 18.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -502.005933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.340659 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.122 local terms energy: -128.454262 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -441.008167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.008167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.970153 (E_RNA) where: Base-Base interactions energy: -326.699 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.972 local terms energy: -119.541629 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -529.933857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.758804 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -149.217 Base-Backbone interact. energy: 1.076 local terms energy: -146.058791 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -412.646079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.646079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.929729 (E_RNA) where: Base-Base interactions energy: -300.902 where: short stacking energy: -109.494 Base-Backbone interact. energy: 0.671 local terms energy: -123.699328 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -356.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.339460 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.309 local terms energy: -115.918333 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.084727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696637 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.052 local terms energy: -147.914957 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 1.612 (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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -514.598385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.598385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.665558 (E_RNA) where: Base-Base interactions energy: -368.631 where: short stacking energy: -142.484 Base-Backbone interact. energy: -0.105 local terms energy: -150.929732 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -498.506526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.506526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.366712 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.187 local terms energy: -132.425788 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -519.748748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264240 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -139.723 Base-Backbone interact. energy: 0.594 local terms energy: -135.338967 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -459.955629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.955629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.200259 (E_RNA) where: Base-Base interactions energy: -349.105 where: short stacking energy: -134.788 Base-Backbone interact. energy: 1.251 local terms energy: -129.345944 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 17.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -541.108221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.108221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039130 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.420 local terms energy: -148.993424 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -429.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.540610 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.376 local terms energy: -126.851643 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -409.501695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.501695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.000365 (E_RNA) where: Base-Base interactions energy: -297.943 where: short stacking energy: -116.336 Base-Backbone interact. energy: 0.647 local terms energy: -122.704329 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 10.499 (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: 16 Temperature: 1.350000 Total energy: -380.288969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.288969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.886070 (E_RNA) where: Base-Base interactions energy: -283.586 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.021 local terms energy: -106.279305 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587254 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.313 local terms energy: -139.694664 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -521.758674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.758674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.524298 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.736 local terms energy: -139.900307 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -531.246916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.246916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429434 (E_RNA) where: Base-Base interactions energy: -378.343 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.014 local terms energy: -154.072346 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -483.308543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.308543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769780 (E_RNA) where: Base-Base interactions energy: -367.932 where: short stacking energy: -136.281 Base-Backbone interact. energy: -0.148 local terms energy: -122.020637 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -560.079480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.079480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800767 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.002 local terms energy: -147.756811 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -456.196537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.196537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.725056 (E_RNA) where: Base-Base interactions energy: -335.540 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.477 local terms energy: -137.708003 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 17.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -429.993840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.993840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.233976 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.074 local terms energy: -117.418566 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 4.240 (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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -424.948318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.948318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.234686 (E_RNA) where: Base-Base interactions energy: -328.362 where: short stacking energy: -125.633 Base-Backbone interact. energy: 0.790 local terms energy: -115.662573 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 18.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -393.472157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.648888 (E_RNA) where: Base-Base interactions energy: -282.386 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.587 local terms energy: -120.675196 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -544.205531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.743787 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.767 local terms energy: -144.625352 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.157 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: 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: -513.485036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354697 (E_RNA) where: Base-Base interactions energy: -372.449 where: short stacking energy: -140.920 Base-Backbone interact. energy: 0.423 local terms energy: -145.328557 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -516.177747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.177747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307376 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.057 local terms energy: -132.489539 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -575.493523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.788836 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.002 local terms energy: -158.234633 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -480.772326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.772326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.816771 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.762 local terms energy: -117.142485 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -457.202309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.202309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.201121 (E_RNA) where: Base-Base interactions energy: -348.323 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.429 local terms energy: -125.448812 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 16.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -424.395487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.395487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.932046 (E_RNA) where: Base-Base interactions energy: -304.748 where: short stacking energy: -114.221 Base-Backbone interact. energy: -0.102 local terms energy: -127.534729 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -401.989408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.989408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.543743 (E_RNA) where: Base-Base interactions energy: -288.721 where: short stacking energy: -108.086 Base-Backbone interact. energy: 1.290 local terms energy: -121.113329 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -392.492342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.492342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.296868 (E_RNA) where: Base-Base interactions energy: -294.395 where: short stacking energy: -102.771 Base-Backbone interact. energy: -1.156 local terms energy: -105.745691 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -4.216 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 8.805 (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: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -544.109261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596946 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.669 local terms energy: -147.296501 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -523.384667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.303368 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.148 local terms energy: -147.993640 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -591.019479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103941 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.011 local terms energy: -160.626568 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -517.795711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.795711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.456187 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.013 local terms energy: -142.656756 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -509.492507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.492507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.914016 (E_RNA) where: Base-Base interactions energy: -378.271 where: short stacking energy: -137.979 Base-Backbone interact. energy: -1.061 local terms energy: -132.941841 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -469.208243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.208243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.877900 (E_RNA) where: Base-Base interactions energy: -345.346 where: short stacking energy: -133.451 Base-Backbone interact. energy: -1.079 local terms energy: -139.453438 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 16.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -409.979886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.979886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.726910 (E_RNA) where: Base-Base interactions energy: -309.733 where: short stacking energy: -121.876 Base-Backbone interact. energy: 1.588 local terms energy: -110.581926 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 8.747 (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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -430.948104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.948104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.906035 (E_RNA) where: Base-Base interactions energy: -318.780 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.411 local terms energy: -116.714966 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -395.796828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.796828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.674359 (E_RNA) where: Base-Base interactions energy: -278.796 where: short stacking energy: -110.200 Base-Backbone interact. energy: -0.149 local terms energy: -134.729850 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 17.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -553.104994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.104994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.446733 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -146.801 Base-Backbone interact. energy: 1.407 local terms energy: -156.217180 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -525.987733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.987733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.275107 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.125 local terms energy: -149.524880 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 4.287 (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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -595.044988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.407506 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.476 local terms energy: -167.839529 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.437 (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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -520.533418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.533418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.170467 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -150.308 Base-Backbone interact. energy: 1.779 local terms energy: -136.523004 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -516.912968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.912968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.800532 (E_RNA) where: Base-Base interactions energy: -379.517 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.029 local terms energy: -139.254048 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -464.122010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.122010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.707928 (E_RNA) where: Base-Base interactions energy: -352.997 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.252 local terms energy: -125.459435 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 14.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -402.744321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.744321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.991350 (E_RNA) where: Base-Base interactions energy: -308.578 where: short stacking energy: -119.828 Base-Backbone interact. energy: 0.599 local terms energy: -105.011908 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 10.247 (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: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -408.194069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.194069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.725339 (E_RNA) where: Base-Base interactions energy: -291.997 where: short stacking energy: -107.382 Base-Backbone interact. energy: -0.754 local terms energy: -128.973498 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 13.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -418.493557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.493557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.298260 (E_RNA) where: Base-Base interactions energy: -316.428 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.433 local terms energy: -113.611567 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -549.973448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188546 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -148.559 Base-Backbone interact. energy: 0.627 local terms energy: -149.668763 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -39.306 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: 21 Temperature: 0.950000 Total energy: -593.017182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254313 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.002 local terms energy: -165.611209 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -516.950912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.950912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.479170 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.102 local terms energy: -141.454284 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 3.528 (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: 21 Temperature: 1.050000 Total energy: -543.914125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.914125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196379 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.492 local terms energy: -138.121151 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -503.808641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102074 (E_RNA) where: Base-Base interactions energy: -374.826 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.874 local terms energy: -135.401835 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -528.285124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.285124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.209822 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.303 local terms energy: -136.560733 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -468.389815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.389815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.410993 (E_RNA) where: Base-Base interactions energy: -352.649 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.602 local terms energy: -134.159789 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 19.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -411.116267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.116267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.140575 (E_RNA) where: Base-Base interactions energy: -304.337 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.640 local terms energy: -119.164047 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 13.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -388.343489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.343489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.536856 (E_RNA) where: Base-Base interactions energy: -289.802 where: short stacking energy: -118.122 Base-Backbone interact. energy: 4.569 local terms energy: -116.304236 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 13.193 (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: 21 Temperature: 1.350000 Total energy: -439.570147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.570147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.265528 (E_RNA) where: Base-Base interactions energy: -326.155 where: short stacking energy: -119.929 Base-Backbone interact. energy: -1.347 local terms energy: -117.762952 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -605.111444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.111444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331113 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.002 local terms energy: -160.015706 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -542.093800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.093800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.453804 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -141.453 Base-Backbone interact. energy: 0.183 local terms energy: -142.437024 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -553.545713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663664 (E_RNA) where: Base-Base interactions energy: -409.897 where: short stacking energy: -151.849 Base-Backbone interact. energy: 0.860 local terms energy: -144.626238 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -506.824613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.824613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.615404 (E_RNA) where: Base-Base interactions energy: -371.272 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.115 local terms energy: -139.228566 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 3.791 (S_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: 22 Temperature: 1.100000 Total energy: -519.695148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.695148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.346966 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -150.757 Base-Backbone interact. energy: -1.244 local terms energy: -132.843913 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -39.054 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: 22 Temperature: 1.150000 Total energy: -500.019760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.019760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.961591 (E_RNA) where: Base-Base interactions energy: -359.185 where: short stacking energy: -140.483 Base-Backbone interact. energy: -0.073 local terms energy: -143.703486 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -450.933231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.933231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.926581 (E_RNA) where: Base-Base interactions energy: -342.550 where: short stacking energy: -134.152 Base-Backbone interact. energy: 1.227 local terms energy: -128.602978 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 18.993 (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: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -415.874496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.874496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.527321 (E_RNA) where: Base-Base interactions energy: -302.866 where: short stacking energy: -119.552 Base-Backbone interact. energy: -1.071 local terms energy: -129.852107 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 17.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -429.911030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.911030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.702144 (E_RNA) where: Base-Base interactions energy: -315.590 where: short stacking energy: -120.551 Base-Backbone interact. energy: 0.040 local terms energy: -120.152294 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -369.745579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.745579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.773937 (E_RNA) where: Base-Base interactions energy: -276.535 where: short stacking energy: -102.855 Base-Backbone interact. energy: -0.259 local terms energy: -103.979641 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -606.244906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.244906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520158 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.042 local terms energy: -165.398033 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -568.510249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.923368 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.588 local terms energy: -152.195685 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -42.333 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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -536.482310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.482310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.678534 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.083 local terms energy: -146.663826 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 1.196 (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: 23 Temperature: 1.050000 Total energy: -530.249190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.249190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963465 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -146.573 Base-Backbone interact. energy: 2.707 local terms energy: -138.240432 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -485.199612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.199612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.384508 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.156 local terms energy: -113.871741 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -513.751930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.751930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.964228 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.070 local terms energy: -127.611884 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -459.419710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.419710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.922574 (E_RNA) where: Base-Base interactions energy: -350.397 where: short stacking energy: -131.978 Base-Backbone interact. energy: -1.391 local terms energy: -128.134272 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 20.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -448.744175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.744175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.315390 (E_RNA) where: Base-Base interactions energy: -335.302 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.114 local terms energy: -119.899362 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 6.571 (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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -395.044766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.044766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.457568 (E_RNA) where: Base-Base interactions energy: -286.522 where: short stacking energy: -102.538 Base-Backbone interact. energy: -0.716 local terms energy: -120.220222 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -379.275873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.275873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.511169 (E_RNA) where: Base-Base interactions energy: -282.917 where: short stacking energy: -94.701 Base-Backbone interact. energy: 2.525 local terms energy: -108.119513 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -611.229043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.229043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.348013 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.240 local terms energy: -167.967268 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -52.258 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -569.016397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219646 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -153.604 Base-Backbone interact. energy: -1.389 local terms energy: -149.025194 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -519.340960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.941614 (E_RNA) where: Base-Base interactions energy: -387.158 where: short stacking energy: -143.677 Base-Backbone interact. energy: -0.765 local terms energy: -135.018778 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -549.617187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.617187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.275998 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.128 local terms energy: -148.378795 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -536.318135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.318135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357341 (E_RNA) where: Base-Base interactions energy: -383.960 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.017 local terms energy: -153.381026 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -483.554042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.554042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.838142 (E_RNA) where: Base-Base interactions energy: -360.968 where: short stacking energy: -133.695 Base-Backbone interact. energy: -0.043 local terms energy: -124.827154 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -456.345085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.345085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.548379 (E_RNA) where: Base-Base interactions energy: -349.216 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.301 local terms energy: -115.143996 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -447.713929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.713929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.402519 (E_RNA) where: Base-Base interactions energy: -338.645 where: short stacking energy: -135.926 Base-Backbone interact. energy: -0.450 local terms energy: -128.307244 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 19.689 (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: 24 Temperature: 1.300000 Total energy: -387.949140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.949140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.543420 (E_RNA) where: Base-Base interactions energy: -287.633 where: short stacking energy: -117.334 Base-Backbone interact. energy: 1.930 local terms energy: -111.840644 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -404.506940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.506940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.873922 (E_RNA) where: Base-Base interactions energy: -305.891 where: short stacking energy: -120.247 Base-Backbone interact. energy: 0.452 local terms energy: -120.714935 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 20.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -605.345580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.345580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.543456 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.007 local terms energy: -172.160910 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.485 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: 25 Temperature: 0.950000 Total energy: -562.110305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.110305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.254328 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.889 local terms energy: -141.794229 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -530.409740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.409740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108809 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -144.302 Base-Backbone interact. energy: 1.560 local terms energy: -139.935652 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -526.343931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.343931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.889683 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -145.688 Base-Backbone interact. energy: 1.183 local terms energy: -140.873666 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -35.883 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -530.885600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.885600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116924 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -145.878 Base-Backbone interact. energy: 0.764 local terms energy: -127.508188 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -481.612056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.612056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.927024 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -134.162 Base-Backbone interact. energy: 3.844 local terms energy: -132.419773 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 2.315 (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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -446.428055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.428055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.160330 (E_RNA) where: Base-Base interactions energy: -328.288 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.337 local terms energy: -125.742150 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 6.732 (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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -444.699801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.699801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.695614 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -129.358 Base-Backbone interact. energy: -0.307 local terms energy: -120.512879 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 15.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -388.439718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.439718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.072648 (E_RNA) where: Base-Base interactions energy: -270.322 where: short stacking energy: -89.093 Base-Backbone interact. energy: 0.135 local terms energy: -122.885788 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -400.176388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.176388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.887841 (E_RNA) where: Base-Base interactions energy: -295.007 where: short stacking energy: -107.023 Base-Backbone interact. energy: -2.042 local terms energy: -112.838951 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 9.711 (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: 26 Temperature: 0.900000 Total energy: -607.822367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.822367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.952670 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -170.601 Base-Backbone interact. energy: 1.552 local terms energy: -166.019652 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -52.143 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: 26 Temperature: 0.950000 Total energy: -561.509346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.509346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537644 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.454 local terms energy: -140.821546 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -547.000856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.000856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.836478 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -152.342 Base-Backbone interact. energy: 1.123 local terms energy: -144.430325 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -520.446101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.478426 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -137.720 Base-Backbone interact. energy: -1.642 local terms energy: -140.426850 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -532.813671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.667826 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.540 local terms energy: -137.854240 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -479.036324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.036324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.349532 (E_RNA) where: Base-Base interactions energy: -350.822 where: short stacking energy: -120.770 Base-Backbone interact. energy: -1.187 local terms energy: -130.567619 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -461.422087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.422087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.594179 (E_RNA) where: Base-Base interactions energy: -329.001 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.165 local terms energy: -149.428295 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 17.172 (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: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -435.881633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.881633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.004935 (E_RNA) where: Base-Base interactions energy: -324.802 where: short stacking energy: -113.145 Base-Backbone interact. energy: 0.313 local terms energy: -117.516148 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -399.370699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.370699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.968556 (E_RNA) where: Base-Base interactions energy: -296.495 where: short stacking energy: -121.309 Base-Backbone interact. energy: 2.081 local terms energy: -117.554873 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 12.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -371.669103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.669103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.088711 (E_RNA) where: Base-Base interactions energy: -269.926 where: short stacking energy: -92.417 Base-Backbone interact. energy: -0.939 local terms energy: -116.224008 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 15.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -604.910210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.910210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131847 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.070 local terms energy: -168.407519 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -50.418 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: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -549.321720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.321720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.540065 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.150 local terms energy: -153.924343 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -39.291 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -565.405802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.405802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075773 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.284 local terms energy: -155.341645 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -39.460 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: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -537.770403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.770403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.981249 (E_RNA) where: Base-Base interactions energy: -397.196 where: short stacking energy: -148.101 Base-Backbone interact. energy: 1.843 local terms energy: -142.628457 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -38.478 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -526.213605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.640374 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.808 local terms energy: -137.249352 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -498.589238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.589238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.038181 (E_RNA) where: Base-Base interactions energy: -357.020 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.030 local terms energy: -142.988100 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -466.540073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.540073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.998864 (E_RNA) where: Base-Base interactions energy: -355.795 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.771 local terms energy: -132.432678 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 22.459 (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: 27 Temperature: 1.250000 Total energy: -432.519380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.519380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.881867 (E_RNA) where: Base-Base interactions energy: -315.484 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.847 local terms energy: -123.550617 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -403.684519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.684519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.201164 (E_RNA) where: Base-Base interactions energy: -288.711 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.741 local terms energy: -127.789347 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 13.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -379.004728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.004728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.609998 (E_RNA) where: Base-Base interactions energy: -269.391 where: short stacking energy: -100.744 Base-Backbone interact. energy: -0.254 local terms energy: -115.965160 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -609.104782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.104782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.595328 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.008 local terms energy: -167.017935 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -554.143447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.052555 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -156.973 Base-Backbone interact. energy: -1.142 local terms energy: -144.954105 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -549.069510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.216885 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -153.576 Base-Backbone interact. energy: 7.131 local terms energy: -152.351592 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -555.382335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.503061 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.967 local terms energy: -139.600711 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -534.862952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.862952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.612837 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -145.324 Base-Backbone interact. energy: 0.775 local terms energy: -132.725745 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -493.797011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.355122 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -139.110 Base-Backbone interact. energy: -1.320 local terms energy: -129.879889 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -436.304496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.304496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.224207 (E_RNA) where: Base-Base interactions energy: -333.171 where: short stacking energy: -125.269 Base-Backbone interact. energy: 2.368 local terms energy: -112.420726 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -449.527225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.527225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.932734 (E_RNA) where: Base-Base interactions energy: -328.545 where: short stacking energy: -129.983 Base-Backbone interact. energy: 2.318 local terms energy: -140.705395 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 17.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -403.281549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.281549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.067037 (E_RNA) where: Base-Base interactions energy: -302.307 where: short stacking energy: -117.593 Base-Backbone interact. energy: 2.508 local terms energy: -115.267566 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 11.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -382.085675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.085675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.694389 (E_RNA) where: Base-Base interactions energy: -287.844 where: short stacking energy: -110.903 Base-Backbone interact. energy: 1.297 local terms energy: -108.147533 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 12.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -606.114614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236130 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -166.128 Base-Backbone interact. energy: 0.818 local terms energy: -169.164458 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -552.452390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.452390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976662 (E_RNA) where: Base-Base interactions energy: -399.917 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.538 local terms energy: -152.521152 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -38.684 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -542.561761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.561761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.642781 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -148.604 Base-Backbone interact. energy: 1.060 local terms energy: -149.628267 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -543.697377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.293265 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -146.063 Base-Backbone interact. energy: 2.844 local terms energy: -143.532293 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -547.665783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870361 (E_RNA) where: Base-Base interactions energy: -397.575 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.098 local terms energy: -150.197860 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -440.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.556045 (E_RNA) where: Base-Base interactions energy: -321.369 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.016 local terms energy: -128.171421 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 8.600 (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: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -487.682587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.682587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.407142 (E_RNA) where: Base-Base interactions energy: -348.971 where: short stacking energy: -127.060 Base-Backbone interact. energy: 1.963 local terms energy: -142.398904 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -412.175346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.175346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.425496 (E_RNA) where: Base-Base interactions energy: -292.808 where: short stacking energy: -103.056 Base-Backbone interact. energy: -1.601 local terms energy: -120.016244 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -430.793371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.793371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.595152 (E_RNA) where: Base-Base interactions energy: -332.857 where: short stacking energy: -133.199 Base-Backbone interact. energy: -0.324 local terms energy: -113.414482 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -382.246965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.246965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.737490 (E_RNA) where: Base-Base interactions energy: -279.933 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.537 local terms energy: -116.665273 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 14.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -603.839002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032075 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.028 local terms energy: -163.696717 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -555.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.599714 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -151.469 Base-Backbone interact. energy: 1.779 local terms energy: -145.687672 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -534.595423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.595423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.636910 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.736 local terms energy: -143.793678 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -525.662900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.662900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.070516 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.018 local terms energy: -139.835977 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -38.512 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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -554.729369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.277008 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.989 local terms energy: -148.282813 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -42.562 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: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -456.623469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.623469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.183043 (E_RNA) where: Base-Base interactions energy: -328.575 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.204 local terms energy: -133.403883 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -487.412139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.412139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.226149 (E_RNA) where: Base-Base interactions energy: -360.453 where: short stacking energy: -135.656 Base-Backbone interact. energy: 0.505 local terms energy: -130.277590 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -424.093060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.093060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.552896 (E_RNA) where: Base-Base interactions energy: -303.138 where: short stacking energy: -111.881 Base-Backbone interact. energy: 1.814 local terms energy: -129.229025 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -459.139167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.139167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.551954 (E_RNA) where: Base-Base interactions energy: -341.303 where: short stacking energy: -131.290 Base-Backbone interact. energy: -0.195 local terms energy: -133.054020 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 15.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -359.422533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.422533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.862498 (E_RNA) where: Base-Base interactions energy: -276.250 where: short stacking energy: -107.016 Base-Backbone interact. energy: 0.819 local terms energy: -104.431069 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 20.440 (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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -622.934569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.934569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.131704 (E_RNA) where: Base-Base interactions energy: -445.092 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.020 local terms energy: -178.019315 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -50.724 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -559.045124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.045124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187863 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -152.076 Base-Backbone interact. energy: 4.547 local terms energy: -162.098375 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -40.439 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -540.879032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.816886 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -150.493 Base-Backbone interact. energy: 0.110 local terms energy: -151.935461 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -565.124284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.124284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372937 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.368 local terms energy: -154.145184 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -508.548660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.548660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662396 (E_RNA) where: Base-Base interactions energy: -376.295 where: short stacking energy: -144.548 Base-Backbone interact. energy: 1.895 local terms energy: -136.262200 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 2.114 (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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -488.687772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.130472 (E_RNA) where: Base-Base interactions energy: -358.143 where: short stacking energy: -133.670 Base-Backbone interact. energy: 0.420 local terms energy: -134.406987 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 3.443 (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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -448.425763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.425763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.198699 (E_RNA) where: Base-Base interactions energy: -334.748 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.032 local terms energy: -116.418226 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -447.512731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.512731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.817635 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -138.383 Base-Backbone interact. energy: 0.394 local terms energy: -120.880971 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 19.305 (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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -404.511738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.511738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.001796 (E_RNA) where: Base-Base interactions energy: -309.876 where: short stacking energy: -118.250 Base-Backbone interact. energy: 2.442 local terms energy: -109.567515 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 12.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -352.837080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.837080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.509543 (E_RNA) where: Base-Base interactions energy: -278.522 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.693 local terms energy: -89.295438 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 15.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -609.377038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.377038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.573591 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.003 local terms energy: -166.452372 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -567.562093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957690 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -158.494 Base-Backbone interact. energy: -1.119 local terms energy: -152.244603 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -566.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156233 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.729 local terms energy: -148.416282 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -44.978 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -541.207050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.207050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.898724 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -147.221 Base-Backbone interact. energy: 0.395 local terms energy: -151.385899 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 1.692 (S_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: 32 Temperature: 1.100000 Total energy: -510.981589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.981589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930787 (E_RNA) where: Base-Base interactions energy: -383.048 where: short stacking energy: -140.352 Base-Backbone interact. energy: 0.382 local terms energy: -131.265321 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -482.296571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.296571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.220712 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.648 local terms energy: -124.719238 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -476.528822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.528822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.004832 (E_RNA) where: Base-Base interactions energy: -352.197 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.410 local terms energy: -139.398524 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 15.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -462.238832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.238832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.324177 (E_RNA) where: Base-Base interactions energy: -347.053 where: short stacking energy: -126.941 Base-Backbone interact. energy: 0.595 local terms energy: -117.865678 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 2.085 (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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -382.845205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.845205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.153915 (E_RNA) where: Base-Base interactions energy: -293.422 where: short stacking energy: -98.228 Base-Backbone interact. energy: 1.834 local terms energy: -97.566036 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 6.309 (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: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -360.530474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.530474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.588498 (E_RNA) where: Base-Base interactions energy: -273.201 where: short stacking energy: -107.378 Base-Backbone interact. energy: 0.067 local terms energy: -103.483932 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 15.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -606.798589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.798589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.232259 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.005 local terms energy: -171.259235 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -575.249606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.448048 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.323 local terms energy: -149.639848 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -44.689 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -555.402750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439875 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -150.409 Base-Backbone interact. energy: 2.014 local terms energy: -151.891667 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -39.766 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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -542.262496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.262496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.866192 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -143.504 Base-Backbone interact. energy: -0.621 local terms energy: -147.168012 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -42.044 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -519.990593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.990593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.787914 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -142.657 Base-Backbone interact. energy: 3.534 local terms energy: -143.990011 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 1.797 (S_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: 33 Temperature: 1.150000 Total energy: -479.651713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.651713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.009789 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -133.595 Base-Backbone interact. energy: -0.715 local terms energy: -141.329888 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 14.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -463.978418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.978418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.455790 (E_RNA) where: Base-Base interactions energy: -345.448 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.057 local terms energy: -126.980045 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -454.774810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.774810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.537564 (E_RNA) where: Base-Base interactions energy: -339.616 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.369 local terms energy: -119.552024 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 4.763 (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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -424.469739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.469739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.690438 (E_RNA) where: Base-Base interactions energy: -318.416 where: short stacking energy: -112.028 Base-Backbone interact. energy: 1.559 local terms energy: -110.833568 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -386.782039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.782039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.992290 (E_RNA) where: Base-Base interactions energy: -286.956 where: short stacking energy: -111.871 Base-Backbone interact. energy: 1.566 local terms energy: -116.602519 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 15.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -610.247522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.247522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.422130 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -165.045 Base-Backbone interact. energy: 1.238 local terms energy: -174.025692 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -52.043 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -583.164693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363318 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.930 local terms energy: -146.759510 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -561.138159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360561 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -148.236 Base-Backbone interact. energy: 0.335 local terms energy: -147.739327 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -536.238336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.238336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.521732 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.735 local terms energy: -138.364352 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -504.815951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.815951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.644827 (E_RNA) where: Base-Base interactions energy: -363.675 where: short stacking energy: -135.447 Base-Backbone interact. energy: -0.564 local terms energy: -146.405636 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -504.759763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.759763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.464229 (E_RNA) where: Base-Base interactions energy: -370.144 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.640 local terms energy: -150.680287 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 16.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -480.266304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.266304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.034713 (E_RNA) where: Base-Base interactions energy: -352.265 where: short stacking energy: -126.067 Base-Backbone interact. energy: 0.350 local terms energy: -131.119879 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -447.943543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.943543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.114437 (E_RNA) where: Base-Base interactions energy: -333.601 where: short stacking energy: -114.065 Base-Backbone interact. energy: 2.440 local terms energy: -121.952887 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 5.171 (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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -429.396561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.396561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.690390 (E_RNA) where: Base-Base interactions energy: -317.906 where: short stacking energy: -101.157 Base-Backbone interact. energy: 0.005 local terms energy: -112.789403 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -393.918086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.918086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.958059 (E_RNA) where: Base-Base interactions energy: -288.767 where: short stacking energy: -110.309 Base-Backbone interact. energy: 1.277 local terms energy: -119.468065 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 13.040 (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: 35 Temperature: 0.900000 Total energy: -605.676279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.676279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962032 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -170.150062 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -555.878218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.878218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.061626 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -148.100 Base-Backbone interact. energy: -1.078 local terms energy: -159.776637 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -37.646 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: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -577.137956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.137956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406269 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -162.446 Base-Backbone interact. energy: -1.514 local terms energy: -144.176602 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -537.779147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.779147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065080 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.370 local terms energy: -143.722950 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -505.239280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.239280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.746636 (E_RNA) where: Base-Base interactions energy: -369.123 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.151 local terms energy: -138.472224 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -476.222189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.222189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.743790 (E_RNA) where: Base-Base interactions energy: -355.224 where: short stacking energy: -135.903 Base-Backbone interact. energy: 0.456 local terms energy: -124.975792 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -465.653928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.653928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.952972 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -133.398 Base-Backbone interact. energy: -1.032 local terms energy: -138.867270 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 16.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -452.822131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.822131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.528392 (E_RNA) where: Base-Base interactions energy: -341.936 where: short stacking energy: -126.318 Base-Backbone interact. energy: 6.091 local terms energy: -118.682620 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -428.928279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.928279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.739684 (E_RNA) where: Base-Base interactions energy: -310.508 where: short stacking energy: -111.802 Base-Backbone interact. energy: 2.368 local terms energy: -127.599011 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -432.757690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.757690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.457653 (E_RNA) where: Base-Base interactions energy: -316.265 where: short stacking energy: -118.424 Base-Backbone interact. energy: -0.248 local terms energy: -119.944066 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -609.674395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.674395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.741661 (E_RNA) where: Base-Base interactions energy: -446.974 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.001 local terms energy: -162.766473 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.657 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -577.335004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691017 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -159.314 Base-Backbone interact. energy: -1.632 local terms energy: -151.438096 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -574.023916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.110106 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -161.051 Base-Backbone interact. energy: -1.337 local terms energy: -147.105238 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -540.207189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.207189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811710 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -155.213 Base-Backbone interact. energy: 0.902 local terms energy: -145.909401 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -508.353784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.353784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.368531 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -138.155 Base-Backbone interact. energy: 0.501 local terms energy: -141.216160 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -483.783123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.783123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.285982 (E_RNA) where: Base-Base interactions energy: -352.301 where: short stacking energy: -120.510 Base-Backbone interact. energy: 5.707 local terms energy: -139.692448 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -465.091693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.091693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.412403 (E_RNA) where: Base-Base interactions energy: -344.119 where: short stacking energy: -110.200 Base-Backbone interact. energy: 0.094 local terms energy: -122.387759 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -455.284645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.284645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.479081 (E_RNA) where: Base-Base interactions energy: -344.281 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.309 local terms energy: -124.889288 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 14.194 (S_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: 36 Temperature: 1.300000 Total energy: -463.960171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.960171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.131892 (E_RNA) where: Base-Base interactions energy: -344.771 where: short stacking energy: -136.980 Base-Backbone interact. energy: -0.345 local terms energy: -124.016115 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 5.172 (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: 36 Temperature: 1.350000 Total energy: -388.298437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.298437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.218649 (E_RNA) where: Base-Base interactions energy: -299.172 where: short stacking energy: -109.112 Base-Backbone interact. energy: 1.932 local terms energy: -94.978300 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -611.100494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.100494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.485255 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.016 local terms energy: -172.763310 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -583.777195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.777195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283836 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.727 local terms energy: -151.288393 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -44.394 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -550.874270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475527 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.265 local terms energy: -147.150633 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -39.770 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -515.392076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.392076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839997 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.584 local terms energy: -140.717742 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -533.604663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.482596 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.326 local terms energy: -130.748071 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -460.203711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.203711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.870671 (E_RNA) where: Base-Base interactions energy: -337.313 where: short stacking energy: -130.714 Base-Backbone interact. energy: 4.996 local terms energy: -133.553636 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -471.647477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.647477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.178393 (E_RNA) where: Base-Base interactions energy: -344.826 where: short stacking energy: -126.156 Base-Backbone interact. energy: -0.704 local terms energy: -128.647964 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -493.010615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.010615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376386 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -145.569 Base-Backbone interact. energy: 2.550 local terms energy: -116.505158 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -452.887219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.887219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.439649 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.695 local terms energy: -125.967890 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 17.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -402.783572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.783572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.971138 (E_RNA) where: Base-Base interactions energy: -305.146 where: short stacking energy: -104.115 Base-Backbone interact. energy: -0.215 local terms energy: -100.610008 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -607.574568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.574568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003636 (E_RNA) where: Base-Base interactions energy: -448.009 where: short stacking energy: -174.098 Base-Backbone interact. energy: -0.001 local terms energy: -160.628625 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -582.276411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505171 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.428 local terms energy: -145.145165 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -550.411639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.070124 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.273 local terms energy: -150.381197 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -43.031 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -523.772716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.772716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.648977 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -152.124 Base-Backbone interact. energy: 0.804 local terms energy: -140.505519 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -537.732709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.732709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297803 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -140.524 Base-Backbone interact. energy: -1.358 local terms energy: -158.470026 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -467.817269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.817269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.792724 (E_RNA) where: Base-Base interactions energy: -342.817 where: short stacking energy: -126.454 Base-Backbone interact. energy: 1.608 local terms energy: -129.895772 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -521.131528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.131528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462246 (E_RNA) where: Base-Base interactions energy: -387.750 where: short stacking energy: -147.179 Base-Backbone interact. energy: 0.064 local terms energy: -135.775945 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -456.151101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.151101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.748987 (E_RNA) where: Base-Base interactions energy: -336.152 where: short stacking energy: -132.297 Base-Backbone interact. energy: 3.250 local terms energy: -127.846995 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -454.055251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.055251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.660311 (E_RNA) where: Base-Base interactions energy: -337.877 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.329 local terms energy: -133.454335 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 17.605 (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: 38 Temperature: 1.350000 Total energy: -406.718339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.718339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.777714 (E_RNA) where: Base-Base interactions energy: -297.060 where: short stacking energy: -112.609 Base-Backbone interact. energy: -1.180 local terms energy: -116.537978 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -616.987093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.987093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.133729 (E_RNA) where: Base-Base interactions energy: -450.139 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.042 local terms energy: -167.718106 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -589.089301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266359 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.087 local terms energy: -156.541749 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -558.957191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.957191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.258853 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -156.934 Base-Backbone interact. energy: 0.543 local terms energy: -151.355991 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -40.850 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -531.289021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.289021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.585301 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.536 local terms energy: -140.740966 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -515.802244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.204552 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -146.066 Base-Backbone interact. energy: 1.432 local terms energy: -137.443855 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -508.833547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.833547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.961012 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.154 local terms energy: -133.260942 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -41.146 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -459.418011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.418011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.048594 (E_RNA) where: Base-Base interactions energy: -336.083 where: short stacking energy: -125.507 Base-Backbone interact. energy: -0.032 local terms energy: -126.934106 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -467.177445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.177445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683439 (E_RNA) where: Base-Base interactions energy: -352.226 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.557 local terms energy: -130.899935 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 16.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -440.183203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.183203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.424632 (E_RNA) where: Base-Base interactions energy: -322.560 where: short stacking energy: -112.699 Base-Backbone interact. energy: -0.591 local terms energy: -122.273828 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 5.241 (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: 39 Temperature: 1.350000 Total energy: -398.653435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.653435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.915274 (E_RNA) where: Base-Base interactions energy: -296.982 where: short stacking energy: -101.299 Base-Backbone interact. energy: 0.403 local terms energy: -106.336495 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -618.613414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.613414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.890015 (E_RNA) where: Base-Base interactions energy: -449.616 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.001 local terms energy: -169.273746 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -52.503 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -585.087835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.087835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342573 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.434 local terms energy: -155.067966 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -45.466 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -548.116245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.670551 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.408 local terms energy: -141.635007 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -542.712541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.712541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246278 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.199 local terms energy: -139.788582 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -39.626 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -511.119520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.998932 (E_RNA) where: Base-Base interactions energy: -375.057 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.051 local terms energy: -136.890582 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -37.898 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -509.562060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.562060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.965533 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -137.711 Base-Backbone interact. energy: 1.987 local terms energy: -131.092927 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.403 (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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -459.028416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.028416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679713 (E_RNA) where: Base-Base interactions energy: -346.457 where: short stacking energy: -142.662 Base-Backbone interact. energy: 8.882 local terms energy: -129.105112 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -457.153650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.153650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.050573 (E_RNA) where: Base-Base interactions energy: -349.938 where: short stacking energy: -135.491 Base-Backbone interact. energy: -1.099 local terms energy: -123.013616 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 16.897 (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: 40 Temperature: 1.300000 Total energy: -431.371768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.371768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.492743 (E_RNA) where: Base-Base interactions energy: -319.459 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.784 local terms energy: -115.249523 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -424.827028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.827028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.691293 (E_RNA) where: Base-Base interactions energy: -325.513 where: short stacking energy: -112.574 Base-Backbone interact. energy: 1.731 local terms energy: -106.909376 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -605.012284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.012284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.073328 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.001 local terms energy: -159.778009 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -585.580820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.774888 (E_RNA) where: Base-Base interactions energy: -435.404 where: short stacking energy: -164.389 Base-Backbone interact. energy: 0.630 local terms energy: -151.001283 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -559.785442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903356 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.976 local terms energy: -140.585828 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -541.752802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.752802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786693 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.565 local terms energy: -128.626126 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -42.513 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -525.429276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.429276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.135939 (E_RNA) where: Base-Base interactions energy: -389.206 where: short stacking energy: -150.122 Base-Backbone interact. energy: 0.482 local terms energy: -137.412264 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -509.858163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.858163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.569111 (E_RNA) where: Base-Base interactions energy: -380.688 where: short stacking energy: -143.492 Base-Backbone interact. energy: 0.386 local terms energy: -131.267610 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -39.660 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -450.218378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.218378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.798256 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -128.013 Base-Backbone interact. energy: 1.264 local terms energy: -110.175637 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -447.598687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.598687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.955013 (E_RNA) where: Base-Base interactions energy: -332.407 where: short stacking energy: -119.728 Base-Backbone interact. energy: 1.468 local terms energy: -120.016372 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -441.244610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.244610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.445733 (E_RNA) where: Base-Base interactions energy: -337.472 where: short stacking energy: -138.991 Base-Backbone interact. energy: -0.357 local terms energy: -120.617152 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 17.201 (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: 41 Temperature: 1.350000 Total energy: -376.962220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.962220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.385997 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -105.165 Base-Backbone interact. energy: 0.653 local terms energy: -107.860361 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 10.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -613.129742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.129742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.162759 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.002 local terms energy: -164.898911 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.917 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: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -579.884219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282370 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.081 local terms energy: -158.436195 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -559.810762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.810762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.156176 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -156.156 Base-Backbone interact. energy: -1.634 local terms energy: -147.573515 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -39.180 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: 42 Temperature: 1.050000 Total energy: -554.415996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.990405 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.893 local terms energy: -145.676477 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -45.640 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: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -506.274910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.274910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.798576 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -137.474 Base-Backbone interact. energy: -1.268 local terms energy: -139.966673 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.524 (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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -519.652979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.652979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.188678 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.315 local terms energy: -138.886545 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -36.662 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: 42 Temperature: 1.200000 Total energy: -471.055300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.055300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.480569 (E_RNA) where: Base-Base interactions energy: -342.505 where: short stacking energy: -122.638 Base-Backbone interact. energy: 0.921 local terms energy: -138.897061 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 9.425 (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: 42 Temperature: 1.250000 Total energy: -438.955369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.955369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.154010 (E_RNA) where: Base-Base interactions energy: -319.580 where: short stacking energy: -108.156 Base-Backbone interact. energy: 2.253 local terms energy: -124.827284 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -26.260 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -423.917294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.917294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.621581 (E_RNA) where: Base-Base interactions energy: -311.368 where: short stacking energy: -104.709 Base-Backbone interact. energy: 2.915 local terms energy: -118.168372 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -450.905451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.905451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.779355 (E_RNA) where: Base-Base interactions energy: -347.535 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.419 local terms energy: -118.825871 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 15.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -612.254918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.254918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.421749 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.001 local terms energy: -166.940100 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -570.309112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.563997 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.256 local terms energy: -150.445023 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -41.251 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -579.321072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.321072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646195 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.228 local terms energy: -148.345739 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -564.385971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.385971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.618625 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.713 local terms energy: -138.996375 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -45.526 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -517.551767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.551767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.130190 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.760 local terms energy: -144.447869 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -511.787674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.787674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.581363 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.049 local terms energy: -135.509697 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -37.455 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: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -448.194845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.194845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.448259 (E_RNA) where: Base-Base interactions energy: -328.344 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.106 local terms energy: -122.998589 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -451.215348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.215348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.642846 (E_RNA) where: Base-Base interactions energy: -325.984 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.034 local terms energy: -127.624896 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -412.234846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.234846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.626990 (E_RNA) where: Base-Base interactions energy: -307.255 where: short stacking energy: -118.030 Base-Backbone interact. energy: 8.993 local terms energy: -120.364876 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -427.387683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.387683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.643293 (E_RNA) where: Base-Base interactions energy: -318.849 where: short stacking energy: -126.782 Base-Backbone interact. energy: 0.596 local terms energy: -128.389395 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 19.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -614.806006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.806006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.852371 (E_RNA) where: Base-Base interactions energy: -453.172 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.001 local terms energy: -161.679904 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.686 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -567.533882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742688 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -152.423 Base-Backbone interact. energy: 0.768 local terms energy: -155.686536 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -41.891 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: 44 Temperature: 1.000000 Total energy: -582.560329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695502 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.892 local terms energy: -149.101843 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -575.915212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.915212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121098 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.977 local terms energy: -153.869174 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -45.675 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: 44 Temperature: 1.100000 Total energy: -517.584207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.584207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.696716 (E_RNA) where: Base-Base interactions energy: -373.496 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.716 local terms energy: -147.484731 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -505.505003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.505003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.315308 (E_RNA) where: Base-Base interactions energy: -369.047 where: short stacking energy: -138.096 Base-Backbone interact. energy: 0.421 local terms energy: -139.689871 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -464.946677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.946677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.467853 (E_RNA) where: Base-Base interactions energy: -335.049 where: short stacking energy: -131.307 Base-Backbone interact. energy: 2.860 local terms energy: -141.278799 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 8.521 (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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -445.907672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.907672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.700018 (E_RNA) where: Base-Base interactions energy: -323.399 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.212 local terms energy: -131.088445 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -436.859041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.859041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.202817 (E_RNA) where: Base-Base interactions energy: -330.313 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.529 local terms energy: -130.360826 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 24.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -407.899902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.899902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.640841 (E_RNA) where: Base-Base interactions energy: -318.100 where: short stacking energy: -116.247 Base-Backbone interact. energy: 0.114 local terms energy: -93.654524 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -610.204220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.204220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.364104 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.001 local terms energy: -170.404848 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -579.460325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580882 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.895 local terms energy: -156.080187 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -557.282251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786297 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.402 local terms energy: -142.297288 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -568.819495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.426000 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.119 local terms energy: -152.228070 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -45.459 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -521.203038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.203038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.656257 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -151.336 Base-Backbone interact. energy: 2.521 local terms energy: -136.962687 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -467.889478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.889478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080139 (E_RNA) where: Base-Base interactions energy: -346.678 where: short stacking energy: -130.764 Base-Backbone interact. energy: 2.327 local terms energy: -128.728563 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 5.191 (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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -506.973977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.973977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.283255 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -133.775 Base-Backbone interact. energy: -0.156 local terms energy: -124.683288 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -458.199349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.199349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.725806 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.098 local terms energy: -124.941659 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -439.711890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.711890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.938113 (E_RNA) where: Base-Base interactions energy: -319.776 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.718 local terms energy: -135.444758 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 16.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -411.414121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.414121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.144597 (E_RNA) where: Base-Base interactions energy: -295.825 where: short stacking energy: -104.467 Base-Backbone interact. energy: 2.916 local terms energy: -121.235509 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -24.228 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: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -608.385190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.385190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.412271 (E_RNA) where: Base-Base interactions energy: -447.192 where: short stacking energy: -175.676 Base-Backbone interact. energy: -0.000 local terms energy: -161.220586 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -51.224 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -580.398591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484352 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.800 local terms energy: -162.494889 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -581.281066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.281066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.942017 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.381 local terms energy: -159.176497 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -45.813 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -553.221707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.221707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.571139 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.336 local terms energy: -142.836661 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -40.692 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -518.655653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.655653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.448538 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -145.620 Base-Backbone interact. energy: -1.843 local terms energy: -133.617121 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -455.202015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.202015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.214679 (E_RNA) where: Base-Base interactions energy: -332.879 where: short stacking energy: -123.773 Base-Backbone interact. energy: -0.766 local terms energy: -129.569266 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 8.013 (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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -516.467116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.467116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.929003 (E_RNA) where: Base-Base interactions energy: -386.991 where: short stacking energy: -145.677 Base-Backbone interact. energy: 6.328 local terms energy: -136.265924 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -457.047152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.047152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.581546 (E_RNA) where: Base-Base interactions energy: -344.671 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.082 local terms energy: -119.828937 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -413.435171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.435171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.109610 (E_RNA) where: Base-Base interactions energy: -307.422 where: short stacking energy: -115.843 Base-Backbone interact. energy: 0.708 local terms energy: -117.395304 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -427.621523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.621523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.935171 (E_RNA) where: Base-Base interactions energy: -326.189 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.440 local terms energy: -120.306487 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 19.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -611.111342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.111342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.446089 (E_RNA) where: Base-Base interactions energy: -452.173 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.001 local terms energy: -159.271990 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -587.818107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005769 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.657 local terms energy: -158.197846 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -575.792871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243120 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.101 local terms energy: -153.370500 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -43.966 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -553.781431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.781431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224012 (E_RNA) where: Base-Base interactions energy: -404.874 where: short stacking energy: -149.838 Base-Backbone interact. energy: 0.987 local terms energy: -150.336913 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -520.650100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.650100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.020625 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -151.259 Base-Backbone interact. energy: 0.656 local terms energy: -147.334819 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -531.106084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.106084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695988 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.178 local terms energy: -147.571790 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -461.022943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.022943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.536354 (E_RNA) where: Base-Base interactions energy: -343.293 where: short stacking energy: -128.613 Base-Backbone interact. energy: 1.024 local terms energy: -122.267920 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -457.629140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.629140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.596775 (E_RNA) where: Base-Base interactions energy: -340.561 where: short stacking energy: -130.797 Base-Backbone interact. energy: 0.556 local terms energy: -128.591687 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -416.803865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.803865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.322324 (E_RNA) where: Base-Base interactions energy: -305.892 where: short stacking energy: -114.031 Base-Backbone interact. energy: 2.276 local terms energy: -117.706097 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 4.518 (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: 47 Temperature: 1.350000 Total energy: -419.068274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.068274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.454453 (E_RNA) where: Base-Base interactions energy: -332.946 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.247 local terms energy: -100.261380 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 14.386 (S_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: 48 Temperature: 0.900000 Total energy: -592.748382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904771 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.358 local terms energy: -156.754698 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -45.439 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -595.385107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.385107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510063 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.010 local terms energy: -162.130677 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.493 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -582.109919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.218812 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.408 local terms energy: -149.582142 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -554.539495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.795566 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.604 local terms energy: -145.060559 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -525.116277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.116277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.269719 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -144.748 Base-Backbone interact. energy: 0.730 local terms energy: -138.433075 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -527.833544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.833544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.960153 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.442 local terms energy: -141.830198 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -40.014 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -470.960528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.960528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.982519 (E_RNA) where: Base-Base interactions energy: -355.127 where: short stacking energy: -126.404 Base-Backbone interact. energy: 1.435 local terms energy: -125.290662 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 8.022 (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: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -424.435889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.435889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.253881 (E_RNA) where: Base-Base interactions energy: -309.943 where: short stacking energy: -112.953 Base-Backbone interact. energy: -1.215 local terms energy: -116.095386 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -26.604 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -434.826880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.826880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.791175 (E_RNA) where: Base-Base interactions energy: -338.297 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.348 local terms energy: -117.146158 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 20.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -389.439622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.439622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.095750 (E_RNA) where: Base-Base interactions energy: -286.672 where: short stacking energy: -101.108 Base-Backbone interact. energy: 7.943 local terms energy: -115.366528 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -592.296115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603095 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.668 local terms energy: -167.119807 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -606.344772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.728905 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.002 local terms energy: -164.844617 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -582.222353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.394917 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.227 local terms energy: -149.012678 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -558.423027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017766 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.794 local terms energy: -151.062482 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -532.958210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.958210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637250 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -144.993 Base-Backbone interact. energy: 0.502 local terms energy: -137.985042 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -531.948656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.948656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.189127 (E_RNA) where: Base-Base interactions energy: -396.578 where: short stacking energy: -140.317 Base-Backbone interact. energy: 5.558 local terms energy: -141.169187 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -41.098 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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -482.531853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.531853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.052742 (E_RNA) where: Base-Base interactions energy: -355.799 where: short stacking energy: -122.855 Base-Backbone interact. energy: 0.213 local terms energy: -128.466874 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -439.648955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.648955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.660479 (E_RNA) where: Base-Base interactions energy: -329.923 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.199 local terms energy: -127.538265 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 18.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -418.930385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.930385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.584348 (E_RNA) where: Base-Base interactions energy: -308.113 where: short stacking energy: -114.300 Base-Backbone interact. energy: -0.351 local terms energy: -114.119847 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 3.654 (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: 49 Temperature: 1.350000 Total energy: -395.871271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.871271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.909287 (E_RNA) where: Base-Base interactions energy: -294.279 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.097 local terms energy: -105.533397 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 4.038 (S_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: 50 Temperature: 0.900000 Total energy: -608.689046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.689046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749405 (E_RNA) where: Base-Base interactions energy: -447.296 where: short stacking energy: -174.311 Base-Backbone interact. energy: 0.862 local terms energy: -162.314800 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -50.994 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -589.940978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040242 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.179 local terms energy: -153.568664 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -46.034 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: 50 Temperature: 1.000000 Total energy: -581.141915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.141915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339167 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.560 local terms energy: -151.205935 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -44.574 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -542.038997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.038997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.261839 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -152.246 Base-Backbone interact. energy: 0.458 local terms energy: -130.256140 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -41.767 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: 50 Temperature: 1.100000 Total energy: -532.499676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.499676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.542619 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.124 local terms energy: -130.732253 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -40.479 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -524.179523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.179523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858754 (E_RNA) where: Base-Base interactions energy: -382.699 where: short stacking energy: -147.166 Base-Backbone interact. energy: -1.496 local terms energy: -140.663435 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -433.262152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.262152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.245882 (E_RNA) where: Base-Base interactions energy: -323.352 where: short stacking energy: -132.350 Base-Backbone interact. energy: -0.682 local terms energy: -136.211869 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 26.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -465.787768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.787768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.378318 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -126.060 Base-Backbone interact. energy: -0.610 local terms energy: -120.373793 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -408.287828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.287828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.191330 (E_RNA) where: Base-Base interactions energy: -290.027 where: short stacking energy: -103.155 Base-Backbone interact. energy: -0.282 local terms energy: -122.881806 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -455.835590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.835590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525184 (E_RNA) where: Base-Base interactions energy: -337.660 where: short stacking energy: -124.338 Base-Backbone interact. energy: 2.376 local terms energy: -127.241065 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 6.690 (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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -614.603990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.603990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.769164 (E_RNA) where: Base-Base interactions energy: -455.356 where: short stacking energy: -180.604 Base-Backbone interact. energy: -0.001 local terms energy: -159.412342 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -582.486578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.486578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.824878 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.163 local terms energy: -158.683759 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.192 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: 51 Temperature: 1.000000 Total energy: -574.674714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.674714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862923 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.245 local terms energy: -147.255732 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -546.787475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.787475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.998377 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -154.906 Base-Backbone interact. energy: 1.945 local terms energy: -136.236256 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -40.151 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: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -536.291999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.291999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.753800 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.239 local terms energy: -137.778823 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -520.410949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.410949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.883907 (E_RNA) where: Base-Base interactions energy: -394.946 where: short stacking energy: -144.794 Base-Backbone interact. energy: 1.141 local terms energy: -127.079024 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -438.820987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.820987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.899698 (E_RNA) where: Base-Base interactions energy: -328.946 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.435 local terms energy: -129.519117 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 20.079 (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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -413.801480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.801480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.980099 (E_RNA) where: Base-Base interactions energy: -305.235 where: short stacking energy: -127.245 Base-Backbone interact. energy: 0.573 local terms energy: -117.317713 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -436.672048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.672048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.588986 (E_RNA) where: Base-Base interactions energy: -331.314 where: short stacking energy: -111.774 Base-Backbone interact. energy: 3.816 local terms energy: -110.091507 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.917 (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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -423.052757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.052757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.794729 (E_RNA) where: Base-Base interactions energy: -318.581 where: short stacking energy: -110.537 Base-Backbone interact. energy: 2.389 local terms energy: -111.602791 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -29.905 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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -607.872117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.872117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424806 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -173.058 Base-Backbone interact. energy: 1.111 local terms energy: -166.155388 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.005 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -593.909172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084679 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.016 local terms energy: -158.491812 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -46.946 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -571.227207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.227207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673066 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.077 local terms energy: -153.084599 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -557.041769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.538020 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -156.733 Base-Backbone interact. energy: 3.521 local terms energy: -147.350118 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -39.191 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -528.871852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.425415 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -140.107 Base-Backbone interact. energy: 0.430 local terms energy: -131.071378 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -39.320 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -538.657519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.657519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.239584 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.701 local terms energy: -143.957474 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -446.356844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.356844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.127518 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -133.471 Base-Backbone interact. energy: 7.660 local terms energy: -142.043912 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 18.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -412.509119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.509119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.574008 (E_RNA) where: Base-Base interactions energy: -317.194 where: short stacking energy: -116.058 Base-Backbone interact. energy: 4.298 local terms energy: -103.678053 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 4.065 (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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -455.129727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.129727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.129702 (E_RNA) where: Base-Base interactions energy: -334.685 where: short stacking energy: -124.560 Base-Backbone interact. energy: -0.430 local terms energy: -123.014748 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -31.839 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: 52 Temperature: 1.350000 Total energy: -427.899452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.899452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.044054 (E_RNA) where: Base-Base interactions energy: -313.536 where: short stacking energy: -111.971 Base-Backbone interact. energy: -0.112 local terms energy: -116.395986 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 2.145 (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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -612.178018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.178018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.424356 (E_RNA) where: Base-Base interactions energy: -443.629 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.000 local terms energy: -169.276310 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -588.336895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675421 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.672 local terms energy: -159.189100 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -582.636037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.636037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779299 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.068 local terms energy: -155.009379 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -542.505207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.891614 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -152.117 Base-Backbone interact. energy: 0.454 local terms energy: -134.739237 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -37.344 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -535.214606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.451297 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -150.512 Base-Backbone interact. energy: -1.369 local terms energy: -140.893528 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -522.928981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.928981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371006 (E_RNA) where: Base-Base interactions energy: -389.140 where: short stacking energy: -141.778 Base-Backbone interact. energy: 4.816 local terms energy: -139.046573 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -38.328 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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -431.490567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.490567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.853620 (E_RNA) where: Base-Base interactions energy: -333.423 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.728 local terms energy: -115.701918 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 18.363 (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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -424.406020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.406020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.260246 (E_RNA) where: Base-Base interactions energy: -322.922 where: short stacking energy: -121.759 Base-Backbone interact. energy: 2.428 local terms energy: -108.766451 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -446.245260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.245260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.879837 (E_RNA) where: Base-Base interactions energy: -325.073 where: short stacking energy: -115.268 Base-Backbone interact. energy: 1.118 local terms energy: -123.925518 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -413.015502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.015502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.446787 (E_RNA) where: Base-Base interactions energy: -320.219 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.469 local terms energy: -95.758928 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -609.732823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.732823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959811 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.313 local terms energy: -175.764880 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -578.703713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.703713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897258 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -163.421 Base-Backbone interact. energy: 0.966 local terms energy: -150.771854 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -574.584513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.584513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.684329 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.118 local terms energy: -155.538686 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -536.688387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.813393 (E_RNA) where: Base-Base interactions energy: -395.779 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.411 local terms energy: -141.623579 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -39.921 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -528.601794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996422 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -148.104 Base-Backbone interact. energy: 1.690 local terms energy: -131.591623 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -541.983567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.983567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.340454 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.034 local terms energy: -136.799486 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -36.410 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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -428.471287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.471287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.779444 (E_RNA) where: Base-Base interactions energy: -301.595 where: short stacking energy: -104.139 Base-Backbone interact. energy: -0.357 local terms energy: -130.827314 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -441.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.592620 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.106 local terms energy: -136.222242 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 18.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -438.181398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.181398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.139225 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -122.549 Base-Backbone interact. energy: 0.734 local terms energy: -106.301373 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -397.976243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.976243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.694472 (E_RNA) where: Base-Base interactions energy: -292.034 where: short stacking energy: -115.919 Base-Backbone interact. energy: -2.240 local terms energy: -108.420266 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -608.592526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.592526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.719310 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.000 local terms energy: -169.057481 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -49.592 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: 55 Temperature: 0.950000 Total energy: -579.854110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.963798 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.812 local terms energy: -153.978660 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -44.514 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: 55 Temperature: 1.000000 Total energy: -583.547892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.672712 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.305 local terms energy: -146.597210 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -539.438225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.438225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.885567 (E_RNA) where: Base-Base interactions energy: -396.256 where: short stacking energy: -151.391 Base-Backbone interact. energy: 1.551 local terms energy: -145.180335 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -538.941206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.941206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.770944 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -151.779 Base-Backbone interact. energy: 0.618 local terms energy: -142.233199 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -531.149077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.149077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.739621 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -147.168 Base-Backbone interact. energy: 0.167 local terms energy: -137.011714 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -42.093 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: 55 Temperature: 1.200000 Total energy: -446.850408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.850408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.872187 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -120.211 Base-Backbone interact. energy: 4.035 local terms energy: -111.349457 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -27.536 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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -456.896295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.896295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.513552 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -129.071 Base-Backbone interact. energy: 0.895 local terms energy: -120.974546 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 2.617 (S_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: 55 Temperature: 1.300000 Total energy: -422.974246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.974246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.402250 (E_RNA) where: Base-Base interactions energy: -312.107 where: short stacking energy: -126.803 Base-Backbone interact. energy: 1.117 local terms energy: -130.412084 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 18.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -401.969432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.969432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.804481 (E_RNA) where: Base-Base interactions energy: -282.226 where: short stacking energy: -102.627 Base-Backbone interact. energy: 2.549 local terms energy: -128.128392 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -609.767606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.767606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057228 (E_RNA) where: Base-Base interactions energy: -444.333 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.041 local terms energy: -165.682923 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -576.481858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.481858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.703592 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.812 local terms energy: -159.260958 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -45.530 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: 56 Temperature: 1.000000 Total energy: -552.294398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.294398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.501241 (E_RNA) where: Base-Base interactions energy: -404.732 where: short stacking energy: -150.751 Base-Backbone interact. energy: 1.900 local terms energy: -149.669239 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -39.737 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -560.875344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200783 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.588 local terms energy: -142.450839 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -46.114 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: 56 Temperature: 1.100000 Total energy: -537.621164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.621164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.328981 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -155.215 Base-Backbone interact. energy: 0.634 local terms energy: -137.642569 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -37.675 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -528.349088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.349088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.767868 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -147.843 Base-Backbone interact. energy: 7.179 local terms energy: -135.681768 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -462.341709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.341709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.830888 (E_RNA) where: Base-Base interactions energy: -342.471 where: short stacking energy: -121.342 Base-Backbone interact. energy: 0.306 local terms energy: -122.666350 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -431.434130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.434130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.094945 (E_RNA) where: Base-Base interactions energy: -333.077 where: short stacking energy: -127.047 Base-Backbone interact. energy: 3.672 local terms energy: -108.690056 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -423.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673864 (E_RNA) where: Base-Base interactions energy: -324.849 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.022 local terms energy: -117.803044 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 18.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -423.587864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.587864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.081435 (E_RNA) where: Base-Base interactions energy: -311.345 where: short stacking energy: -116.226 Base-Backbone interact. energy: 2.044 local terms energy: -117.780469 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -29.639 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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -610.102115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.277015 (E_RNA) where: Base-Base interactions energy: -450.893 where: short stacking energy: -178.964 Base-Backbone interact. energy: -0.030 local terms energy: -159.354854 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.224 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: 57 Temperature: 0.950000 Total energy: -590.027001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.027001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144213 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.936 local terms energy: -166.369831 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -47.334 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -542.862226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.470081 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.008 local terms energy: -151.317701 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -39.684 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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -579.281704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.281704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602977 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.294 local terms energy: -152.538161 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -541.513401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702632 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -150.837 Base-Backbone interact. energy: 2.276 local terms energy: -134.910089 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -522.573620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.573620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899325 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -144.791 Base-Backbone interact. energy: 0.041 local terms energy: -130.281416 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -453.000011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.000011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.399972 (E_RNA) where: Base-Base interactions energy: -332.028 where: short stacking energy: -118.524 Base-Backbone interact. energy: 0.653 local terms energy: -123.025093 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -423.865875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.865875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.733816 (E_RNA) where: Base-Base interactions energy: -308.226 where: short stacking energy: -123.368 Base-Backbone interact. energy: 0.241 local terms energy: -131.748765 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 15.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -432.272386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.272386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.812653 (E_RNA) where: Base-Base interactions energy: -325.946 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.949 local terms energy: -110.917071 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -399.470261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.470261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.929320 (E_RNA) where: Base-Base interactions energy: -298.039 where: short stacking energy: -102.947 Base-Backbone interact. energy: 1.632 local terms energy: -107.522614 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -615.427247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.427247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.648291 (E_RNA) where: Base-Base interactions energy: -448.965 where: short stacking energy: -176.933 Base-Backbone interact. energy: -0.239 local terms energy: -166.443614 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -585.123760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293964 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.446 local terms energy: -152.423996 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -588.016031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193100 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -168.793 Base-Backbone interact. energy: 0.425 local terms energy: -155.472069 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.735 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: 58 Temperature: 1.050000 Total energy: -535.161308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.884941 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.876 local terms energy: -144.118048 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -547.732056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020327 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -158.385 Base-Backbone interact. energy: 8.451 local terms energy: -146.007576 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -541.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.341213 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -154.999 Base-Backbone interact. energy: 4.538 local terms energy: -142.893123 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -40.661 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -427.587796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.587796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.078631 (E_RNA) where: Base-Base interactions energy: -316.775 where: short stacking energy: -121.551 Base-Backbone interact. energy: -0.048 local terms energy: -127.255639 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -421.516968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.516968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.740999 (E_RNA) where: Base-Base interactions energy: -313.223 where: short stacking energy: -117.468 Base-Backbone interact. energy: 0.546 local terms energy: -115.064121 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -407.333203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.333203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.768511 (E_RNA) where: Base-Base interactions energy: -312.869 where: short stacking energy: -120.507 Base-Backbone interact. energy: 0.577 local terms energy: -102.476272 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -407.683183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.683183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.295656 (E_RNA) where: Base-Base interactions energy: -295.214 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.611 local terms energy: -118.471273 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -606.904536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.904536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953609 (E_RNA) where: Base-Base interactions energy: -448.240 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.001 local terms energy: -158.712484 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -52.214 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -599.500823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724865 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.012 local terms energy: -156.167084 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -584.472267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.472267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875413 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -163.551 Base-Backbone interact. energy: 0.148 local terms energy: -155.711580 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.081 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -552.595704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297570 (E_RNA) where: Base-Base interactions energy: -399.780 where: short stacking energy: -145.012 Base-Backbone interact. energy: 0.506 local terms energy: -154.042285 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.702 (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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -525.277467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.277467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.987667 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -146.782 Base-Backbone interact. energy: 1.361 local terms energy: -135.989261 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -534.117630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.482092 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -149.388 Base-Backbone interact. energy: 1.480 local terms energy: -134.438176 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -421.002135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.002135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.354095 (E_RNA) where: Base-Base interactions energy: -311.493 where: short stacking energy: -111.587 Base-Backbone interact. energy: -0.881 local terms energy: -119.979886 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 11.352 (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: 59 Temperature: 1.250000 Total energy: -411.700345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.700345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.428401 (E_RNA) where: Base-Base interactions energy: -302.958 where: short stacking energy: -116.468 Base-Backbone interact. energy: 0.947 local terms energy: -117.416941 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -415.272015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.272015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.524396 (E_RNA) where: Base-Base interactions energy: -307.683 where: short stacking energy: -117.086 Base-Backbone interact. energy: 0.579 local terms energy: -116.420620 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 8.252 (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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -404.050484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.050484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.383572 (E_RNA) where: Base-Base interactions energy: -298.919 where: short stacking energy: -113.008 Base-Backbone interact. energy: 2.816 local terms energy: -115.280097 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.410022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.410022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590666 (E_RNA) where: Base-Base interactions energy: -449.202 where: short stacking energy: -173.593 Base-Backbone interact. energy: -0.240 local terms energy: -161.148862 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -605.738750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.738750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818703 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.145 local terms energy: -166.483394 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -590.966132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.322203 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.596 local terms energy: -162.025747 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -554.225354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.600812 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.443 local terms energy: -146.609684 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -543.687877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882717 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.186 local terms energy: -139.972279 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -38.573 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -527.068395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.068395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.574614 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -147.454 Base-Backbone interact. energy: 5.742 local terms energy: -132.639740 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -431.374516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.374516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.009349 (E_RNA) where: Base-Base interactions energy: -324.621 where: short stacking energy: -118.194 Base-Backbone interact. energy: 2.433 local terms energy: -114.820996 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -428.278832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.278832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.307125 (E_RNA) where: Base-Base interactions energy: -320.148 where: short stacking energy: -119.453 Base-Backbone interact. energy: 0.983 local terms energy: -128.142349 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 19.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -409.605801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.605801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197078 (E_RNA) where: Base-Base interactions energy: -310.017 where: short stacking energy: -115.329 Base-Backbone interact. energy: 1.968 local terms energy: -105.148261 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 3.591 (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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -414.328888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.328888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.082653 (E_RNA) where: Base-Base interactions energy: -311.814 where: short stacking energy: -116.889 Base-Backbone interact. energy: 2.317 local terms energy: -112.585779 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -610.494695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.494695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.854566 (E_RNA) where: Base-Base interactions energy: -445.148 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.041 local terms energy: -165.665238 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -595.331508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470316 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.002 local terms energy: -165.212270 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -584.157893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365936 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.665 local terms energy: -153.993521 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -550.975591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.975591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.156236 (E_RNA) where: Base-Base interactions energy: -414.169 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.694 local terms energy: -136.293019 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -546.224762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.224762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556275 (E_RNA) where: Base-Base interactions energy: -391.504 where: short stacking energy: -143.478 Base-Backbone interact. energy: 0.684 local terms energy: -155.736104 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -42.688 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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -438.812099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.812099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.711085 (E_RNA) where: Base-Base interactions energy: -322.029 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.835 local terms energy: -119.846521 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -533.307506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.307506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.767648 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.360 local terms energy: -151.754448 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -42.444 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: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -442.461569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.461569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.124861 (E_RNA) where: Base-Base interactions energy: -336.914 where: short stacking energy: -127.785 Base-Backbone interact. energy: 2.693 local terms energy: -123.903874 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 15.663 (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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -416.789061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.789061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.923054 (E_RNA) where: Base-Base interactions energy: -325.629 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.371 local terms energy: -94.922986 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -9.756 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -431.226536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.226536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.141872 (E_RNA) where: Base-Base interactions energy: -314.683 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.284 local terms energy: -118.174718 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 1.915 (S_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: 62 Temperature: 0.900000 Total energy: -603.215464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532850 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -166.223 Base-Backbone interact. energy: 0.231 local terms energy: -167.820863 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -600.741972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.197038 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.000 local terms energy: -165.171914 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.619 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -582.381024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628990 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.402 local terms energy: -156.543833 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -548.561087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.835614 (E_RNA) where: Base-Base interactions energy: -411.271 where: short stacking energy: -155.135 Base-Backbone interact. energy: 2.574 local terms energy: -140.137970 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -39.172 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -541.014247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.014247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.413747 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.494 local terms energy: -138.692578 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -433.111729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.111729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.661399 (E_RNA) where: Base-Base interactions energy: -329.371 where: short stacking energy: -124.971 Base-Backbone interact. energy: 0.056 local terms energy: -107.346550 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -520.550523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.550523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.979980 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.752 local terms energy: -130.159117 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -425.943490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.943490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.801898 (E_RNA) where: Base-Base interactions energy: -328.821 where: short stacking energy: -122.435 Base-Backbone interact. energy: 1.785 local terms energy: -112.765659 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 13.858 (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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -417.205322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.205322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.319957 (E_RNA) where: Base-Base interactions energy: -313.775 where: short stacking energy: -120.396 Base-Backbone interact. energy: 5.491 local terms energy: -118.035125 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -406.869263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.869263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.372501 (E_RNA) where: Base-Base interactions energy: -300.320 where: short stacking energy: -99.898 Base-Backbone interact. energy: 2.035 local terms energy: -116.087339 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -608.150880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.150880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393775 (E_RNA) where: Base-Base interactions energy: -444.075 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.011 local terms energy: -164.426082 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -607.863910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.863910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102298 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.042 local terms energy: -166.585772 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.529 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -579.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396110 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.008 local terms energy: -150.854967 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -47.648 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -545.161832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.161832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581255 (E_RNA) where: Base-Base interactions energy: -399.292 where: short stacking energy: -151.279 Base-Backbone interact. energy: 1.325 local terms energy: -147.613878 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -39.238 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -540.705652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.705652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.454831 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -154.752 Base-Backbone interact. energy: 2.798 local terms energy: -131.463935 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -529.565254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.746294 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.535 local terms energy: -148.550518 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -435.762066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.762066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.134527 (E_RNA) where: Base-Base interactions energy: -311.781 where: short stacking energy: -121.040 Base-Backbone interact. energy: 2.135 local terms energy: -131.488966 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -489.864884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.864884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.882478 (E_RNA) where: Base-Base interactions energy: -360.606 where: short stacking energy: -132.519 Base-Backbone interact. energy: 3.150 local terms energy: -133.426518 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -414.027836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.027836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.133449 (E_RNA) where: Base-Base interactions energy: -330.907 where: short stacking energy: -119.982 Base-Backbone interact. energy: 2.563 local terms energy: -106.789714 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 21.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -393.785907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.785907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.235234 (E_RNA) where: Base-Base interactions energy: -290.068 where: short stacking energy: -107.541 Base-Backbone interact. energy: 1.631 local terms energy: -114.797644 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -617.410209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.410209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.459159 (E_RNA) where: Base-Base interactions energy: -448.051 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.001 local terms energy: -169.406702 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -605.414513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573105 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.074 local terms energy: -164.816301 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -51.826 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -558.333884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485960 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -155.389 Base-Backbone interact. energy: 0.579 local terms energy: -147.222852 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -577.167970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.467598 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.013 local terms energy: -148.869944 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -45.763 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: 64 Temperature: 1.100000 Total energy: -532.464681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.157825 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -152.248 Base-Backbone interact. energy: 3.806 local terms energy: -141.928609 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -550.759294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.299166 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -153.327 Base-Backbone interact. energy: 1.013 local terms energy: -149.154343 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -471.443062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.443062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.708458 (E_RNA) where: Base-Base interactions energy: -365.550 where: short stacking energy: -129.932 Base-Backbone interact. energy: 0.510 local terms energy: -107.668943 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -423.199161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.199161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.114182 (E_RNA) where: Base-Base interactions energy: -307.781 where: short stacking energy: -103.080 Base-Backbone interact. energy: 1.122 local terms energy: -119.455529 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -411.105398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.105398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.881263 (E_RNA) where: Base-Base interactions energy: -303.810 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.088 local terms energy: -109.983452 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -403.314201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.314201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.167744 (E_RNA) where: Base-Base interactions energy: -300.434 where: short stacking energy: -106.881 Base-Backbone interact. energy: -0.377 local terms energy: -120.356365 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 17.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -607.363493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.363493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484123 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.001 local terms energy: -167.416382 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -53.689 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -608.905401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.462191 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.043 local terms energy: -170.998662 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -546.201086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.201086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.509835 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -144.327 Base-Backbone interact. energy: 0.211 local terms energy: -144.150659 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -41.488 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: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -581.860811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.983063 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.031 local terms energy: -151.023936 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -528.570099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.570099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.097082 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.159 local terms energy: -136.633349 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -543.145193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.399601 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.684 local terms energy: -137.355869 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -478.152653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.152653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.542641 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -126.766 Base-Backbone interact. energy: 0.229 local terms energy: -120.672003 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -421.506386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.506386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.038619 (E_RNA) where: Base-Base interactions energy: -303.764 where: short stacking energy: -105.563 Base-Backbone interact. energy: 5.172 local terms energy: -129.503042 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -414.196887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.196887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.297007 (E_RNA) where: Base-Base interactions energy: -302.817 where: short stacking energy: -114.134 Base-Backbone interact. energy: 4.310 local terms energy: -119.789754 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -403.697323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.697323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.293884 (E_RNA) where: Base-Base interactions energy: -291.056 where: short stacking energy: -109.783 Base-Backbone interact. energy: -1.622 local terms energy: -130.616325 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 19.597 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -616.398458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.398458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.523520 (E_RNA) where: Base-Base interactions energy: -449.090 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.002 local terms energy: -167.432047 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.173479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201236 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.001 local terms energy: -162.963833 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -577.177804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.177804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262294 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.128 local terms energy: -153.978824 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.116 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -545.394690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.394690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.597457 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.896 local terms energy: -140.086611 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -41.122 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -548.512925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.512925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.152439 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -149.760 Base-Backbone interact. energy: 1.519 local terms energy: -145.432083 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -558.496173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.496173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951685 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.360 local terms energy: -143.265459 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -476.512366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.512366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.342483 (E_RNA) where: Base-Base interactions energy: -354.032 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.081 local terms energy: -124.229013 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -415.593313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.593313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.812010 (E_RNA) where: Base-Base interactions energy: -311.349 where: short stacking energy: -116.632 Base-Backbone interact. energy: 0.833 local terms energy: -111.129806 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -406.251199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.251199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.377807 (E_RNA) where: Base-Base interactions energy: -315.239 where: short stacking energy: -122.080 Base-Backbone interact. energy: -1.390 local terms energy: -102.748765 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 13.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -399.246191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.246191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.762816 (E_RNA) where: Base-Base interactions energy: -288.569 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.358 local terms energy: -115.836685 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -612.766123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.810960 (E_RNA) where: Base-Base interactions energy: -450.261 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.001 local terms energy: -162.548059 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -604.412518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.412518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.519498 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.003 local terms energy: -169.399064 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -575.302440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272020 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.002 local terms energy: -158.956401 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.771 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -551.916196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.119986 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -150.234 Base-Backbone interact. energy: -1.085 local terms energy: -144.854007 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -38.983 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -546.805931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.805931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611367 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.652 local terms energy: -154.973225 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -43.682 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -542.493233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.493233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.783814 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -150.702 Base-Backbone interact. energy: 0.943 local terms energy: -135.270489 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -508.255435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.255435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.741960 (E_RNA) where: Base-Base interactions energy: -379.829 where: short stacking energy: -134.248 Base-Backbone interact. energy: 4.460 local terms energy: -133.372632 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -418.228983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.228983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.348097 (E_RNA) where: Base-Base interactions energy: -311.875 where: short stacking energy: -108.287 Base-Backbone interact. energy: 2.002 local terms energy: -114.475641 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -421.856222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.856222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.620438 (E_RNA) where: Base-Base interactions energy: -323.497 where: short stacking energy: -111.718 Base-Backbone interact. energy: -0.075 local terms energy: -113.048161 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 14.764 (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: 67 Temperature: 1.350000 Total energy: -390.917513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.917513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.048847 (E_RNA) where: Base-Base interactions energy: -297.273 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.530 local terms energy: -97.245697 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -610.057534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.057534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.139402 (E_RNA) where: Base-Base interactions energy: -446.888 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.000 local terms energy: -163.251103 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -601.449166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.564990 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.002 local terms energy: -165.673664 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -584.975866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252777 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.026 local terms energy: -156.116796 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.850 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -543.765785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491227 (E_RNA) where: Base-Base interactions energy: -390.943 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.913 local terms energy: -152.635039 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.175 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -547.026768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.026768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.503482 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.434 local terms energy: -143.891601 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -44.130 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -540.750164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.078146 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -151.544 Base-Backbone interact. energy: 0.887 local terms energy: -143.692603 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -40.758 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -517.553112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.795612 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -146.668 Base-Backbone interact. energy: -1.403 local terms energy: -130.084958 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -37.685 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: 68 Temperature: 1.250000 Total energy: -423.388842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.388842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.303353 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -120.362 Base-Backbone interact. energy: 0.862 local terms energy: -120.941534 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -409.049365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.049365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.489049 (E_RNA) where: Base-Base interactions energy: -314.983 where: short stacking energy: -121.618 Base-Backbone interact. energy: 3.750 local terms energy: -114.256428 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 16.440 (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: 68 Temperature: 1.350000 Total energy: -373.535827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.535827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.152561 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -93.242 Base-Backbone interact. energy: -0.636 local terms energy: -106.245860 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -21.930 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: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -611.754771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.754771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.887304 (E_RNA) where: Base-Base interactions energy: -450.049 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.001 local terms energy: -162.041760 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -609.443528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571111 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.001 local terms energy: -164.380758 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -591.026007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292895 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.002 local terms energy: -154.021603 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.758 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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -553.680153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.680153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.126096 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -152.464 Base-Backbone interact. energy: 4.789 local terms energy: -141.583730 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -548.069194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.112599 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -150.726 Base-Backbone interact. energy: 1.438 local terms energy: -153.598374 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -538.338653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035056 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -155.083 Base-Backbone interact. energy: 1.919 local terms energy: -133.213768 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -520.753608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.787610 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -149.665 Base-Backbone interact. energy: 0.652 local terms energy: -128.943490 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.706 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: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -409.860533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.860533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.742248 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -102.472 Base-Backbone interact. energy: 0.207 local terms energy: -118.216180 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -398.036882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.036882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.118377 (E_RNA) where: Base-Base interactions energy: -295.922 where: short stacking energy: -121.538 Base-Backbone interact. energy: 4.056 local terms energy: -123.252531 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 17.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -398.684257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.684257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.683186 (E_RNA) where: Base-Base interactions energy: -288.809 where: short stacking energy: -92.972 Base-Backbone interact. energy: 1.963 local terms energy: -119.837240 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 7.999 (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: 70 Temperature: 0.900000 Total energy: -618.132852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.132852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.296616 (E_RNA) where: Base-Base interactions energy: -452.601 where: short stacking energy: -179.062 Base-Backbone interact. energy: -0.001 local terms energy: -168.309715 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.510646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861984 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.001 local terms energy: -164.900558 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -592.175652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397053 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.151 local terms energy: -157.927184 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.528 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -552.272563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922915 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.049 local terms energy: -149.761604 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -41.850 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -545.727546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.727546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914511 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.513 local terms energy: -144.956310 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -527.738135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.738135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.433061 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.334 local terms energy: -136.156527 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -519.779781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.277950 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -140.993 Base-Backbone interact. energy: 1.494 local terms energy: -142.357291 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -414.983600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.983600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.513940 (E_RNA) where: Base-Base interactions energy: -295.799 where: short stacking energy: -108.502 Base-Backbone interact. energy: 0.377 local terms energy: -125.814883 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -405.689959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.689959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.678601 (E_RNA) where: Base-Base interactions energy: -305.023 where: short stacking energy: -110.800 Base-Backbone interact. energy: -1.037 local terms energy: -104.618715 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. 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: -376.541487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.147499 (E_RNA) where: Base-Base interactions energy: -295.243 where: short stacking energy: -116.830 Base-Backbone interact. energy: 2.490 local terms energy: -104.394338 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 20.606 (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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -606.370443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655918 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.165 local terms energy: -163.155547 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.704 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -600.826214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.997344 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.001 local terms energy: -161.182003 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -588.355511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479694 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.014 local terms energy: -145.501624 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -564.952902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.952902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164335 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -159.492 Base-Backbone interact. energy: 1.919 local terms energy: -147.736038 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -533.249201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.249201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.487196 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -150.233 Base-Backbone interact. energy: 4.681 local terms energy: -137.272412 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -539.405427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.405427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115179 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -150.321 Base-Backbone interact. energy: 0.814 local terms energy: -140.677447 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -506.370270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.370270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.995126 (E_RNA) where: Base-Base interactions energy: -368.576 where: short stacking energy: -142.345 Base-Backbone interact. energy: 1.093 local terms energy: -145.511689 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -422.509101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.509101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.678310 (E_RNA) where: Base-Base interactions energy: -306.688 where: short stacking energy: -116.945 Base-Backbone interact. energy: 0.314 local terms energy: -121.303595 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -418.101311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.101311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.061192 (E_RNA) where: Base-Base interactions energy: -319.789 where: short stacking energy: -110.817 Base-Backbone interact. energy: 1.757 local terms energy: -104.029307 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -384.603799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.603799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.303820 (E_RNA) where: Base-Base interactions energy: -295.049 where: short stacking energy: -106.360 Base-Backbone interact. energy: -1.068 local terms energy: -113.186050 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 24.700 (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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -610.726826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.726826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.042459 (E_RNA) where: Base-Base interactions energy: -451.736 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.048 local terms energy: -159.258215 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -615.590653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.590653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.789029 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.003 local terms energy: -169.868993 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -584.562683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.562683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142078 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.012 local terms energy: -146.781388 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -557.595764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365075 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -155.333 Base-Backbone interact. energy: 1.487 local terms energy: -142.240772 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -548.316625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826230 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -152.204 Base-Backbone interact. energy: 2.180 local terms energy: -140.219097 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -529.323682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.323682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.930133 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.465 local terms energy: -135.557016 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -36.512 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -521.315071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.315071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943908 (E_RNA) where: Base-Base interactions energy: -396.826 where: short stacking energy: -143.111 Base-Backbone interact. energy: 5.340 local terms energy: -130.457043 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -39.683 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: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -412.415737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.415737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.140684 (E_RNA) where: Base-Base interactions energy: -306.121 where: short stacking energy: -103.025 Base-Backbone interact. energy: 2.714 local terms energy: -113.420229 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -437.270302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.270302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.098183 (E_RNA) where: Base-Base interactions energy: -320.960 where: short stacking energy: -110.661 Base-Backbone interact. energy: -0.706 local terms energy: -119.432137 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -386.464082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.464082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.826226 (E_RNA) where: Base-Base interactions energy: -300.322 where: short stacking energy: -110.401 Base-Backbone interact. energy: 8.161 local terms energy: -112.664715 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 18.362 (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: 73 Temperature: 0.900000 Total energy: -612.052079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.052079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.249225 (E_RNA) where: Base-Base interactions energy: -446.753 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.012 local terms energy: -165.483834 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -52.465 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: 73 Temperature: 0.950000 Total energy: -598.443977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.443977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660124 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.004 local terms energy: -162.761536 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -573.288675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579225 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.010 local terms energy: -160.265222 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -51.375 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -544.031782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625131 (E_RNA) where: Base-Base interactions energy: -407.524 where: short stacking energy: -145.864 Base-Backbone interact. energy: 0.618 local terms energy: -137.718671 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -41.350 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -552.955278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372943 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -153.041 Base-Backbone interact. energy: 0.370 local terms energy: -147.283164 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -44.408 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -527.177944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.177944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.907210 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -142.657 Base-Backbone interact. energy: 1.888 local terms energy: -137.210009 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -515.617587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.617587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.801363 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.611 local terms energy: -133.083117 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.184 (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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -421.154823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.154823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.785792 (E_RNA) where: Base-Base interactions energy: -311.541 where: short stacking energy: -102.995 Base-Backbone interact. energy: 0.477 local terms energy: -114.722316 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 4.631 (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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -425.310981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.310981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.197492 (E_RNA) where: Base-Base interactions energy: -325.702 where: short stacking energy: -118.943 Base-Backbone interact. energy: 2.821 local terms energy: -107.679726 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -398.706855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.706855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.973617 (E_RNA) where: Base-Base interactions energy: -302.787 where: short stacking energy: -115.409 Base-Backbone interact. energy: 5.653 local terms energy: -114.839716 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 13.267 (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: 74 Temperature: 0.900000 Total energy: -612.195433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.195433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.324373 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.281 local terms energy: -168.575552 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.566 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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -598.909388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077979 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.010 local terms energy: -157.847222 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -51.512 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: 74 Temperature: 1.000000 Total energy: -578.349136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505745 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.009 local terms energy: -153.832433 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.715 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: 74 Temperature: 1.050000 Total energy: -551.562528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820558 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -148.759 Base-Backbone interact. energy: 0.524 local terms energy: -150.013587 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -544.924315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.924315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977078 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.093 local terms energy: -148.081602 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -557.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337971 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.111 local terms energy: -145.449106 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -44.656 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -524.496117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.496117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.369220 (E_RNA) where: Base-Base interactions energy: -391.948 where: short stacking energy: -147.226 Base-Backbone interact. energy: 2.598 local terms energy: -136.019329 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -441.927270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.927270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.312771 (E_RNA) where: Base-Base interactions energy: -341.839 where: short stacking energy: -112.710 Base-Backbone interact. energy: 3.625 local terms energy: -105.098205 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -414.930836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.930836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.972175 (E_RNA) where: Base-Base interactions energy: -294.691 where: short stacking energy: -105.813 Base-Backbone interact. energy: -1.343 local terms energy: -126.317780 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -399.565789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.565789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.093890 (E_RNA) where: Base-Base interactions energy: -298.689 where: short stacking energy: -110.915 Base-Backbone interact. energy: 0.011 local terms energy: -114.415578 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 13.528 (S_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: 75 Temperature: 0.900000 Total energy: -604.149727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.412479 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.008 local terms energy: -163.770332 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -600.170518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.170518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497531 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.041 local terms energy: -162.973311 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -594.250758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.250758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507799 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.004 local terms energy: -157.758986 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -548.894671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.894671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242586 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.150 local terms energy: -158.724736 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -536.592422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.220039 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -141.700 Base-Backbone interact. energy: 1.089 local terms energy: -142.270985 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -555.596088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.596088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.750254 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.206 local terms energy: -139.329580 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -522.668341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.668341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.294398 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -146.048 Base-Backbone interact. energy: 0.752 local terms energy: -135.420339 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -440.307508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.307508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.980926 (E_RNA) where: Base-Base interactions energy: -330.766 where: short stacking energy: -114.618 Base-Backbone interact. energy: 1.964 local terms energy: -123.747626 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -419.935779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.935779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.734234 (E_RNA) where: Base-Base interactions energy: -314.357 where: short stacking energy: -118.907 Base-Backbone interact. energy: 4.708 local terms energy: -117.084721 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -373.017519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.017519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.327238 (E_RNA) where: Base-Base interactions energy: -285.631 where: short stacking energy: -107.457 Base-Backbone interact. energy: -0.322 local terms energy: -101.373671 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -32.872 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: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -608.640416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.640416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.897116 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.001 local terms energy: -166.821734 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -50.752 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -601.883894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.883894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.140336 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.182 local terms energy: -162.761509 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -561.188715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.017369 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -155.469 Base-Backbone interact. energy: 0.812 local terms energy: -161.110225 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -40.716 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: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -588.746388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835652 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.002 local terms energy: -150.088795 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -554.696658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.696658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101180 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -158.080 Base-Backbone interact. energy: 0.760 local terms energy: -137.514542 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -42.282 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -523.325639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.959953 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -139.503 Base-Backbone interact. energy: 0.620 local terms energy: -136.234819 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -37.851 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -520.586008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.586008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.003441 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -140.296 Base-Backbone interact. energy: -1.336 local terms energy: -132.200564 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -434.858102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.858102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.283642 (E_RNA) where: Base-Base interactions energy: -328.331 where: short stacking energy: -110.935 Base-Backbone interact. energy: 6.203 local terms energy: -116.801245 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -363.364671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.364671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.700992 (E_RNA) where: Base-Base interactions energy: -271.236 where: short stacking energy: -103.429 Base-Backbone interact. energy: 2.809 local terms energy: -112.274147 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 17.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -385.442028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.442028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.831605 (E_RNA) where: Base-Base interactions energy: -300.040 where: short stacking energy: -109.277 Base-Backbone interact. energy: 7.074 local terms energy: -96.865066 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -607.779374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.075040 (E_RNA) where: Base-Base interactions energy: -446.945 where: short stacking energy: -178.094 Base-Backbone interact. energy: -0.001 local terms energy: -161.128771 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -602.435667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.435667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.711972 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.045 local terms energy: -165.016098 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -51.842 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: 77 Temperature: 1.000000 Total energy: -557.262226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.262226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362879 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -147.456 Base-Backbone interact. energy: 0.696 local terms energy: -154.615794 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -593.815949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.041883 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.007 local terms energy: -159.348047 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.272 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: 77 Temperature: 1.100000 Total energy: -556.613770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.613770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074936 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -149.222 Base-Backbone interact. energy: -1.411 local terms energy: -143.953477 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -42.730 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -493.763855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.467380 (E_RNA) where: Base-Base interactions energy: -364.705 where: short stacking energy: -130.946 Base-Backbone interact. energy: 0.222 local terms energy: -132.984290 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -513.967923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973465 (E_RNA) where: Base-Base interactions energy: -380.643 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.584 local terms energy: -134.746634 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 2.006 (S_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: -437.472550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.472550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.519334 (E_RNA) where: Base-Base interactions energy: -330.402 where: short stacking energy: -121.239 Base-Backbone interact. energy: 8.328 local terms energy: -123.770970 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -363.771122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.771122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.715693 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -99.842 Base-Backbone interact. energy: 0.743 local terms energy: -119.258492 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 16.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -390.467880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.467880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.179028 (E_RNA) where: Base-Base interactions energy: -289.088 where: short stacking energy: -89.172 Base-Backbone interact. energy: -0.987 local terms energy: -107.103952 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 6.711 (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: 78 Temperature: 0.900000 Total energy: -615.090560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.090560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.382991 (E_RNA) where: Base-Base interactions energy: -446.357 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.002 local terms energy: -169.023843 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -53.604 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -598.897280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029211 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.089 local terms energy: -158.151962 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -603.688938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.688938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.042821 (E_RNA) where: Base-Base interactions energy: -442.870 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.003 local terms energy: -161.170160 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -551.496625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.496625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.626947 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -153.021 Base-Backbone interact. energy: 1.291 local terms energy: -139.302648 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -503.969341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.969341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.576513 (E_RNA) where: Base-Base interactions energy: -364.144 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.430 local terms energy: -142.001899 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -551.133079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.133079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399248 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.183 local terms energy: -132.024251 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -511.731161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.731161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.044957 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -145.339 Base-Backbone interact. energy: 2.140 local terms energy: -133.451006 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -39.731 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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -423.294236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.294236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.178905 (E_RNA) where: Base-Base interactions energy: -308.977 where: short stacking energy: -115.065 Base-Backbone interact. energy: 1.900 local terms energy: -123.129079 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -413.893372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.893372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.884959 (E_RNA) where: Base-Base interactions energy: -312.688 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.468 local terms energy: -105.729030 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. 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: -348.692836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.692836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.935869 (E_RNA) where: Base-Base interactions energy: -254.758 where: short stacking energy: -112.725 Base-Backbone interact. energy: 1.348 local terms energy: -116.525622 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 21.243 (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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -609.850004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.850004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.939949 (E_RNA) where: Base-Base interactions energy: -445.839 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.001 local terms energy: -164.099402 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -608.626526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.626526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.052850 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.017 local terms energy: -169.663993 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -605.431604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.431604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.748765 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.043 local terms energy: -170.283722 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -561.074129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.074129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.323589 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.327 local terms energy: -139.903694 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -528.093528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.093528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.504800 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -144.017 Base-Backbone interact. energy: -1.043 local terms energy: -143.470808 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -38.085 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -545.139182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.139182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402338 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.550 local terms energy: -138.683593 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -532.472239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.472239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.304983 (E_RNA) where: Base-Base interactions energy: -381.149 where: short stacking energy: -145.847 Base-Backbone interact. energy: 1.539 local terms energy: -153.694382 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -420.503184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.503184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.662167 (E_RNA) where: Base-Base interactions energy: -329.924 where: short stacking energy: -116.133 Base-Backbone interact. energy: 3.589 local terms energy: -96.327339 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -23.204 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -413.711069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.711069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.383802 (E_RNA) where: Base-Base interactions energy: -308.026 where: short stacking energy: -104.327 Base-Backbone interact. energy: -0.144 local terms energy: -109.213351 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -312.562471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.562471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438441 (E_RNA) where: Base-Base interactions energy: -232.346 where: short stacking energy: -88.504 Base-Backbone interact. energy: 3.572 local terms energy: -105.664856 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 21.876 (S_DIST_RNA) chem. 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: -613.457593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.457593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.649050 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.002 local terms energy: -170.401866 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -605.682135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.969536 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.002 local terms energy: -158.142694 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -50.643 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: 80 Temperature: 1.000000 Total energy: -603.376940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.466770 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.003 local terms energy: -162.614443 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -50.542 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -552.264937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.264937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821528 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -157.496 Base-Backbone interact. energy: 0.538 local terms energy: -142.940277 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -557.046462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.201548 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -157.625 Base-Backbone interact. energy: 0.598 local terms energy: -145.841078 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -40.710 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -529.281412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.281412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.849482 (E_RNA) where: Base-Base interactions energy: -388.989 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.098 local terms energy: -140.761709 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -504.949597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.949597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.672766 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -140.610 Base-Backbone interact. energy: 0.945 local terms energy: -132.057098 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -410.557939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.050150 (E_RNA) where: Base-Base interactions energy: -303.144 where: short stacking energy: -112.581 Base-Backbone interact. energy: -0.138 local terms energy: -111.768531 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -387.825708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.825708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.177816 (E_RNA) where: Base-Base interactions energy: -286.064 where: short stacking energy: -111.056 Base-Backbone interact. energy: 0.725 local terms energy: -109.838306 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -338.929160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.929160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.007534 (E_RNA) where: Base-Base interactions energy: -259.446 where: short stacking energy: -99.058 Base-Backbone interact. energy: 1.792 local terms energy: -99.354186 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 18.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -612.239710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.239710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.399940 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.001 local terms energy: -169.895673 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.513 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: 81 Temperature: 0.950000 Total energy: -602.475163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.475163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908318 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.006 local terms energy: -160.847644 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -52.339 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -605.022394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.022394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.177166 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.012 local terms energy: -165.981402 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -547.932052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.932052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.231085 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -153.170 Base-Backbone interact. energy: 1.108 local terms energy: -144.736508 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -43.078 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: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -549.020907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.020907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.163347 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.106 local terms energy: -150.950637 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -525.999896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.999896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.401778 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.774 local terms energy: -127.597966 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -42.052 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: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -533.269932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.269932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955880 (E_RNA) where: Base-Base interactions energy: -394.755 where: short stacking energy: -146.644 Base-Backbone interact. energy: 0.730 local terms energy: -140.930997 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -412.406319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.406319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.101561 (E_RNA) where: Base-Base interactions energy: -286.683 where: short stacking energy: -108.614 Base-Backbone interact. energy: 3.979 local terms energy: -136.396831 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -395.712860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.712860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.422710 (E_RNA) where: Base-Base interactions energy: -308.002 where: short stacking energy: -109.044 Base-Backbone interact. energy: -0.141 local terms energy: -99.280031 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -296.807392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.807392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.266185 (E_RNA) where: Base-Base interactions energy: -212.118 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.434 local terms energy: -107.714551 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 23.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -617.270041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.270041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.307399 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.000 local terms energy: -172.178851 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -603.544996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.709297 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.289 local terms energy: -167.356425 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.872 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -605.166966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.616016 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.004 local terms energy: -165.376483 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.589 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -549.446220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237325 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.321 local terms energy: -147.619075 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -555.231861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369995 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.016 local terms energy: -139.192906 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -538.635342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.635342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079600 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -151.576 Base-Backbone interact. energy: 2.829 local terms energy: -136.860251 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -41.844 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -522.462017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.462017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.378558 (E_RNA) where: Base-Base interactions energy: -381.003 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.230 local terms energy: -142.145572 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -418.126682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.126682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.989841 (E_RNA) where: Base-Base interactions energy: -309.171 where: short stacking energy: -116.101 Base-Backbone interact. energy: -0.090 local terms energy: -114.729580 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -427.627700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.627700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.449614 (E_RNA) where: Base-Base interactions energy: -318.606 where: short stacking energy: -122.917 Base-Backbone interact. energy: 1.137 local terms energy: -113.981418 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -360.202778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.202778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.491122 (E_RNA) where: Base-Base interactions energy: -271.009 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.607 local terms energy: -105.875636 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 17.288 (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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -615.524826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.524826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.909079 (E_RNA) where: Base-Base interactions energy: -445.537 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.000 local terms energy: -170.371292 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -609.081748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.081748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144346 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.000 local terms energy: -176.747675 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -52.562 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -604.286006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.286006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.419903 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.001 local terms energy: -164.495474 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -559.256666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.256666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360493 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.288 local terms energy: -147.310870 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -536.709549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.709549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.180089 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.174 local terms energy: -131.718635 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -548.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631200 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -152.000 Base-Backbone interact. energy: 0.747 local terms energy: -137.940854 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -512.608986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.608986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.509491 (E_RNA) where: Base-Base interactions energy: -393.888 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.530 local terms energy: -119.091217 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -429.910479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.910479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.864383 (E_RNA) where: Base-Base interactions energy: -327.221 where: short stacking energy: -132.131 Base-Backbone interact. energy: -0.215 local terms energy: -112.427703 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -409.906186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.906186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.645516 (E_RNA) where: Base-Base interactions energy: -303.750 where: short stacking energy: -116.166 Base-Backbone interact. energy: 0.561 local terms energy: -110.456515 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 3.739 (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: 83 Temperature: 1.350000 Total energy: -393.818866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.818866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.366337 (E_RNA) where: Base-Base interactions energy: -283.435 where: short stacking energy: -106.201 Base-Backbone interact. energy: -1.151 local terms energy: -125.779615 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 16.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -618.831415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.831415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.995672 (E_RNA) where: Base-Base interactions energy: -449.107 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.001 local terms energy: -170.092777 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -606.118303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.118303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.321711 (E_RNA) where: Base-Base interactions energy: -444.184 where: short stacking energy: -175.034 Base-Backbone interact. energy: -0.249 local terms energy: -161.923312 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -600.903863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074539 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.656317 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -565.593698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756706 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.080 local terms energy: -139.129740 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -43.299 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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -539.494161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.494161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.721734 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.264 local terms energy: -129.703675 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -39.568 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -533.037205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.037205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.816332 (E_RNA) where: Base-Base interactions energy: -398.715 where: short stacking energy: -150.851 Base-Backbone interact. energy: 1.002 local terms energy: -136.102850 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.380 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: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -500.159397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.492419 (E_RNA) where: Base-Base interactions energy: -372.253 where: short stacking energy: -137.880 Base-Backbone interact. energy: 0.977 local terms energy: -132.216830 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -442.996334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.201960 (E_RNA) where: Base-Base interactions energy: -335.659 where: short stacking energy: -115.220 Base-Backbone interact. energy: 0.277 local terms energy: -108.819889 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -403.151793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.151793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.127650 (E_RNA) where: Base-Base interactions energy: -297.189 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.251 local terms energy: -123.687205 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 17.976 (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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -434.825029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.825029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.133328 (E_RNA) where: Base-Base interactions energy: -320.614 where: short stacking energy: -114.141 Base-Backbone interact. energy: -0.623 local terms energy: -118.895693 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -609.139050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.139050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.260946 (E_RNA) where: Base-Base interactions energy: -445.025 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.001 local terms energy: -164.872865 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -612.182494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.182494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.337432 (E_RNA) where: Base-Base interactions energy: -444.430 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.002 local terms energy: -167.905273 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -52.730 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: 85 Temperature: 1.000000 Total energy: -601.861105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160170 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.003 local terms energy: -156.917908 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -560.211634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.211634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688490 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -156.528 Base-Backbone interact. energy: 0.165 local terms energy: -146.107839 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -539.728004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.728004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.216159 (E_RNA) where: Base-Base interactions energy: -397.233 where: short stacking energy: -142.441 Base-Backbone interact. energy: -1.123 local terms energy: -141.859953 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -40.023 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -512.306795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.306795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.733970 (E_RNA) where: Base-Base interactions energy: -378.440 where: short stacking energy: -139.591 Base-Backbone interact. energy: 0.851 local terms energy: -139.144841 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -530.923811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.923811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.261891 (E_RNA) where: Base-Base interactions energy: -398.993 where: short stacking energy: -152.358 Base-Backbone interact. energy: 1.483 local terms energy: -133.752025 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -40.724 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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -479.619703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.619703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.689355 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.185 local terms energy: -122.486897 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 4.070 (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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -411.305069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.305069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.485752 (E_RNA) where: Base-Base interactions energy: -303.681 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.302 local terms energy: -121.503506 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 14.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -398.922933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.922933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.001003 (E_RNA) where: Base-Base interactions energy: -285.219 where: short stacking energy: -95.421 Base-Backbone interact. energy: 1.592 local terms energy: -120.374348 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.465668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.465668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.723615 (E_RNA) where: Base-Base interactions energy: -449.719 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.001 local terms energy: -160.004017 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -608.087420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.228440 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.000 local terms energy: -168.551367 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -592.393180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.393180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670136 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.001 local terms energy: -156.139740 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -550.448714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.448714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.120483 (E_RNA) where: Base-Base interactions energy: -413.339 where: short stacking energy: -156.377 Base-Backbone interact. energy: 0.142 local terms energy: -137.923649 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -530.576052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.576052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.216257 (E_RNA) where: Base-Base interactions energy: -386.294 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.921 local terms energy: -144.000601 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -514.020750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.020750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.552252 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.190 local terms energy: -139.963790 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -531.831272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.831272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.743290 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -153.117 Base-Backbone interact. energy: 0.214 local terms energy: -137.979788 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -40.549 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -503.860504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.352302 (E_RNA) where: Base-Base interactions energy: -380.789 where: short stacking energy: -139.291 Base-Backbone interact. energy: 1.753 local terms energy: -125.316334 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -409.059124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.059124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.410042 (E_RNA) where: Base-Base interactions energy: -305.952 where: short stacking energy: -123.015 Base-Backbone interact. energy: 1.428 local terms energy: -120.885311 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 16.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -391.933424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.933424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.177237 (E_RNA) where: Base-Base interactions energy: -305.190 where: short stacking energy: -103.531 Base-Backbone interact. energy: 5.530 local terms energy: -100.517280 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -609.017848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.017848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.279242 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.043 local terms energy: -170.552894 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -52.598 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: 87 Temperature: 0.950000 Total energy: -606.697293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.835868 (E_RNA) where: Base-Base interactions energy: -446.904 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.017 local terms energy: -159.914373 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -51.914 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.214968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397998 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.001 local terms energy: -157.369433 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -557.436463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.836406 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -152.519 Base-Backbone interact. energy: 2.976 local terms energy: -157.134324 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -562.608249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774315 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -158.308 Base-Backbone interact. energy: 0.768 local terms energy: -152.957766 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -512.666282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.666282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197861 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -137.989 Base-Backbone interact. energy: 2.983 local terms energy: -137.128632 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -512.207867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.207867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.066172 (E_RNA) where: Base-Base interactions energy: -390.020 where: short stacking energy: -145.104 Base-Backbone interact. energy: 1.646 local terms energy: -127.692301 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -512.527275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.527275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.992624 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -138.168 Base-Backbone interact. energy: 3.345 local terms energy: -141.653676 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -39.385 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -417.967742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.967742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.868924 (E_RNA) where: Base-Base interactions energy: -302.480 where: short stacking energy: -115.792 Base-Backbone interact. energy: -0.180 local terms energy: -133.208080 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 17.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -381.822917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.822917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.207902 (E_RNA) where: Base-Base interactions energy: -285.565 where: short stacking energy: -99.833 Base-Backbone interact. energy: 1.315 local terms energy: -102.957218 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 5.385 (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: 88 Temperature: 0.900000 Total energy: -608.365030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.365030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.739522 (E_RNA) where: Base-Base interactions energy: -449.678 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.001 local terms energy: -159.060987 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -598.859790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403946 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.001 local terms energy: -164.816097 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -51.623 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -596.341314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.341314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937410 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.010 local terms energy: -158.489587 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -546.401719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.401719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.674529 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -148.412 Base-Backbone interact. energy: -1.383 local terms energy: -142.055807 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -551.686498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.686498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.125494 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -154.269 Base-Backbone interact. energy: 0.709 local terms energy: -144.461711 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -508.337399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.337399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857585 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.316 local terms energy: -139.118894 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -41.280 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: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -522.612147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.612147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230955 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -143.590 Base-Backbone interact. energy: 1.027 local terms energy: -140.822901 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -37.591 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: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -511.913766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.913766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.213580 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.196 local terms energy: -138.492267 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -36.562 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -401.175367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.175367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339594 (E_RNA) where: Base-Base interactions energy: -301.096 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.393 local terms energy: -121.850278 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 22.164 (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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -398.110080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.110080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.691255 (E_RNA) where: Base-Base interactions energy: -305.538 where: short stacking energy: -114.971 Base-Backbone interact. energy: 0.615 local terms energy: -101.767796 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 8.581 (S_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: 89 Temperature: 0.900000 Total energy: -616.883557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.883557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.042046 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.001 local terms energy: -174.329006 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -597.299109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424601 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.002 local terms energy: -166.326657 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.840 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -597.467325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.686669 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.012 local terms energy: -166.158603 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -559.162826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.452683 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.225 local terms energy: -139.792836 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -540.914064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.914064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.616360 (E_RNA) where: Base-Base interactions energy: -404.382 where: short stacking energy: -147.756 Base-Backbone interact. energy: 2.417 local terms energy: -139.651095 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -38.117 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -522.781513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.781513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.449927 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -140.601 Base-Backbone interact. energy: 2.436 local terms energy: -138.776940 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -490.125076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.125076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.553582 (E_RNA) where: Base-Base interactions energy: -370.287 where: short stacking energy: -138.281 Base-Backbone interact. energy: 3.589 local terms energy: -124.855730 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -409.548765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.548765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.441334 (E_RNA) where: Base-Base interactions energy: -304.160 where: short stacking energy: -114.563 Base-Backbone interact. energy: -0.254 local terms energy: -126.028273 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 20.893 (S_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: 89 Temperature: 1.300000 Total energy: -498.333647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.333647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020736 (E_RNA) where: Base-Base interactions energy: -371.148 where: short stacking energy: -135.618 Base-Backbone interact. energy: 0.738 local terms energy: -128.611144 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -35.076 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -388.772606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.772606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.544018 (E_RNA) where: Base-Base interactions energy: -287.722 where: short stacking energy: -109.304 Base-Backbone interact. energy: -0.475 local terms energy: -108.346954 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -604.483956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.483956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561681 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.214480 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.513 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: 90 Temperature: 0.950000 Total energy: -603.463466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.463466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.616989 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.000 local terms energy: -171.606041 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -567.857226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034607 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.185 local terms energy: -146.217806 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -586.965311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575587 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.001 local terms energy: -155.726240 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -544.856711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.071045 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -148.815 Base-Backbone interact. energy: 0.462 local terms energy: -136.489652 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -512.859879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.859879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.742965 (E_RNA) where: Base-Base interactions energy: -376.833 where: short stacking energy: -138.312 Base-Backbone interact. energy: 0.231 local terms energy: -137.141182 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -35.796 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: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -501.184799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.184799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.915171 (E_RNA) where: Base-Base interactions energy: -368.646 where: short stacking energy: -130.704 Base-Backbone interact. energy: -1.395 local terms energy: -131.874348 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -427.727701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.727701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.787901 (E_RNA) where: Base-Base interactions energy: -312.381 where: short stacking energy: -123.838 Base-Backbone interact. energy: -0.663 local terms energy: -129.743942 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 15.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -473.855490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.855490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.621677 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -124.705 Base-Backbone interact. energy: -1.194 local terms energy: -119.239232 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -377.124859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.124859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.784448 (E_RNA) where: Base-Base interactions energy: -286.971 where: short stacking energy: -108.605 Base-Backbone interact. energy: 0.991 local terms energy: -97.803894 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -606.599053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.599053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.663760 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.020 local terms energy: -164.299666 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -51.624 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -602.897773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069645 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.005 local terms energy: -163.301754 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -576.266680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503535 (E_RNA) where: Base-Base interactions energy: -427.152 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.304 local terms energy: -149.047040 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -593.092406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.092406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609561 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.786 local terms energy: -162.752503 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -530.569723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.452916 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -147.457 Base-Backbone interact. energy: 0.044 local terms energy: -136.224081 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -533.298074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.298074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605059 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -141.389 Base-Backbone interact. energy: 0.806 local terms energy: -147.951876 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -504.913595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.913595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596396 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.423 local terms energy: -136.839735 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -38.056 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -503.831898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.831898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.848977 (E_RNA) where: Base-Base interactions energy: -369.503 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.356 local terms energy: -134.990743 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -418.039561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.039561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.401741 (E_RNA) where: Base-Base interactions energy: -304.039 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.587 local terms energy: -127.775892 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 14.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -404.151527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.151527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.434298 (E_RNA) where: Base-Base interactions energy: -314.933 where: short stacking energy: -111.868 Base-Backbone interact. energy: -0.507 local terms energy: -93.994813 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 5.283 (S_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: 92 Temperature: 0.900000 Total energy: -609.182389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.182389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.298522 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.000 local terms energy: -173.180351 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -602.494243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.494243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.640482 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.239 local terms energy: -159.746328 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -48.630 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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -595.687796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909528 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.001 local terms energy: -160.616220 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -51.477 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -560.485911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282161 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.180 local terms energy: -141.734281 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -542.490578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.766631 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.498 local terms energy: -147.191281 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -531.499733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.499733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.905476 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -147.629 Base-Backbone interact. energy: 0.194 local terms energy: -132.916213 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -40.678 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: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -516.037664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.037664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.477127 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -148.569 Base-Backbone interact. energy: 0.295 local terms energy: -138.147831 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -501.431933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.857254 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.504 local terms energy: -127.414928 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -416.562186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.562186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.646692 (E_RNA) where: Base-Base interactions energy: -305.115 where: short stacking energy: -99.847 Base-Backbone interact. energy: -0.384 local terms energy: -117.147648 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 6.085 (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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -419.153683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.153683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.825585 (E_RNA) where: Base-Base interactions energy: -319.118 where: short stacking energy: -125.137 Base-Backbone interact. energy: 2.262 local terms energy: -121.969388 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 19.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -608.720524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.008132 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.220 local terms energy: -173.943953 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.288 (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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -604.153402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.153402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.333872 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.000 local terms energy: -171.093182 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -597.291561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.291561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651204 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.029 local terms energy: -165.711869 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -544.162845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.162845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607452 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -156.518 Base-Backbone interact. energy: 3.387 local terms energy: -142.209384 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -551.712732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.712732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484345 (E_RNA) where: Base-Base interactions energy: -405.088 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.076 local terms energy: -147.320151 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -526.721584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.721584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883832 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.560 local terms energy: -145.039963 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -519.517394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.517394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.220725 (E_RNA) where: Base-Base interactions energy: -382.777 where: short stacking energy: -142.875 Base-Backbone interact. energy: 0.149 local terms energy: -137.592485 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -513.128189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.128189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.297979 (E_RNA) where: Base-Base interactions energy: -379.063 where: short stacking energy: -141.085 Base-Backbone interact. energy: -0.696 local terms energy: -134.539044 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -405.542198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.542198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.844081 (E_RNA) where: Base-Base interactions energy: -308.931 where: short stacking energy: -112.172 Base-Backbone interact. energy: -0.172 local terms energy: -99.741080 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -433.837490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.837490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.021998 (E_RNA) where: Base-Base interactions energy: -333.897 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.168 local terms energy: -120.957033 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 21.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -607.532840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.532840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.643480 (E_RNA) where: Base-Base interactions energy: -447.209 where: short stacking energy: -174.175 Base-Backbone interact. energy: -0.001 local terms energy: -160.433321 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.792 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -611.924146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.924146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.931221 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.000 local terms energy: -167.140522 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -598.582942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.582942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715495 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.001 local terms energy: -164.318881 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -50.009 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: 94 Temperature: 1.050000 Total energy: -548.337596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.337596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.959863 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -152.484 Base-Backbone interact. energy: 1.215 local terms energy: -145.202610 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -561.913634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444375 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -154.755 Base-Backbone interact. energy: 0.641 local terms energy: -152.452625 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -43.878 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -534.192116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.192116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.144537 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -153.685 Base-Backbone interact. energy: 2.497 local terms energy: -140.504986 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -503.166636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.166636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.466061 (E_RNA) where: Base-Base interactions energy: -387.525 where: short stacking energy: -142.657 Base-Backbone interact. energy: 1.008 local terms energy: -122.949346 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -514.860470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.817714 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -141.393 Base-Backbone interact. energy: 0.565 local terms energy: -138.042246 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -430.393463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.393463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.007182 (E_RNA) where: Base-Base interactions energy: -335.209 where: short stacking energy: -125.549 Base-Backbone interact. energy: 1.751 local terms energy: -112.549388 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 15.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -392.804706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.804706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.678595 (E_RNA) where: Base-Base interactions energy: -283.381 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.728 local terms energy: -114.570141 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -613.602737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.602737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.771677 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.001 local terms energy: -168.338773 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -606.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886603 (E_RNA) where: Base-Base interactions energy: -447.727 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.002 local terms energy: -159.158167 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -596.178591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.178591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.474080 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.001 local terms energy: -165.528484 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -552.305770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.305770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.870092 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.146 local terms energy: -151.570966 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -549.952366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.151640 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.117 local terms energy: -146.864155 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -536.037000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.754251 (E_RNA) where: Base-Base interactions energy: -399.326 where: short stacking energy: -154.848 Base-Backbone interact. energy: 0.054 local terms energy: -137.482764 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -496.342794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.342794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.195337 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -137.620 Base-Backbone interact. energy: 4.333 local terms energy: -131.058989 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -522.242783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.242783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.759974 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -143.595 Base-Backbone interact. energy: 1.590 local terms energy: -127.389834 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -418.922228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.922228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.436141 (E_RNA) where: Base-Base interactions energy: -328.936 where: short stacking energy: -128.284 Base-Backbone interact. energy: 0.239 local terms energy: -113.739242 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 23.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -380.217676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.766725 (E_RNA) where: Base-Base interactions energy: -272.493 where: short stacking energy: -90.708 Base-Backbone interact. energy: -0.548 local terms energy: -113.725635 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -612.553578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.553578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.809042 (E_RNA) where: Base-Base interactions energy: -441.456 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.001 local terms energy: -171.352720 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -606.804152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.804152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166293 (E_RNA) where: Base-Base interactions energy: -447.567 where: short stacking energy: -177.144 Base-Backbone interact. energy: -0.014 local terms energy: -159.585470 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -52.512 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: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -605.596520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981339 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.002 local terms energy: -171.853624 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.870 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -546.607862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.607862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.237379 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -152.378 Base-Backbone interact. energy: 2.706 local terms energy: -141.175114 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -553.214111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.214111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.610925 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -149.626 Base-Backbone interact. energy: 1.299 local terms energy: -148.273326 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -40.293 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: 96 Temperature: 1.150000 Total energy: -548.753248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.753248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.281426 (E_RNA) where: Base-Base interactions energy: -407.877 where: short stacking energy: -151.550 Base-Backbone interact. energy: -1.199 local terms energy: -140.204712 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -526.715157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.715157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.481680 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -146.240 Base-Backbone interact. energy: 1.552 local terms energy: -131.074388 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -502.246351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.246351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808381 (E_RNA) where: Base-Base interactions energy: -378.289 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.674 local terms energy: -126.643535 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -395.456128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.456128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.483516 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -100.606 Base-Backbone interact. energy: 1.859 local terms energy: -102.563512 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -403.885680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.885680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.275486 (E_RNA) where: Base-Base interactions energy: -325.381 where: short stacking energy: -121.166 Base-Backbone interact. energy: -1.678 local terms energy: -96.216490 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -3.920 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 19.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -619.947193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.947193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.025579 (E_RNA) where: Base-Base interactions energy: -449.741 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.003 local terms energy: -170.281141 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -52.301 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: 97 Temperature: 0.950000 Total energy: -603.905641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.905641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164290 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.001 local terms energy: -171.751112 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -598.095183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582280 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.754 local terms energy: -165.559718 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.247 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -548.275158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579881 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.103 local terms energy: -142.078997 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -546.301172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.301172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881863 (E_RNA) where: Base-Base interactions energy: -398.074 where: short stacking energy: -154.618 Base-Backbone interact. energy: 0.476 local terms energy: -149.283856 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -533.740696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.740696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.875160 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -140.957 Base-Backbone interact. energy: 0.704 local terms energy: -144.091741 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -541.236127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.236127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622861 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.135 local terms energy: -142.377733 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -42.590 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -487.975010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.975010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.243715 (E_RNA) where: Base-Base interactions energy: -371.590 where: short stacking energy: -137.257 Base-Backbone interact. energy: -1.133 local terms energy: -117.520143 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -405.729044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.729044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.947391 (E_RNA) where: Base-Base interactions energy: -289.567 where: short stacking energy: -100.517 Base-Backbone interact. energy: 0.484 local terms energy: -120.864500 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -387.314037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.314037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.284938 (E_RNA) where: Base-Base interactions energy: -270.275 where: short stacking energy: -108.254 Base-Backbone interact. energy: -1.176 local terms energy: -134.833483 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 18.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -613.043312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.043312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.071780 (E_RNA) where: Base-Base interactions energy: -452.331 where: short stacking energy: -175.491 Base-Backbone interact. energy: 0.968 local terms energy: -161.708679 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.177577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.177577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.315436 (E_RNA) where: Base-Base interactions energy: -439.227 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.168 local terms energy: -163.919935 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -598.898731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082467 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -161.446845 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -559.996822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353057 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -159.628 Base-Backbone interact. energy: 0.915 local terms energy: -147.971704 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -43.445 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: 98 Temperature: 1.100000 Total energy: -538.972059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.363277 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -149.472 Base-Backbone interact. energy: 1.787 local terms energy: -142.951054 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -40.815 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -534.233045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.233045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.996059 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -148.253 Base-Backbone interact. energy: 1.738 local terms energy: -145.291387 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -43.410 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -524.094505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.094505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.025123 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -145.788 Base-Backbone interact. energy: 0.554 local terms energy: -142.158826 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -494.646424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.646424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.823650 (E_RNA) where: Base-Base interactions energy: -371.551 where: short stacking energy: -131.885 Base-Backbone interact. energy: 1.678 local terms energy: -126.951032 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -403.692275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.692275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.819517 (E_RNA) where: Base-Base interactions energy: -311.753 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.210 local terms energy: -108.857001 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 17.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -406.967626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.967626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.086968 (E_RNA) where: Base-Base interactions energy: -298.614 where: short stacking energy: -118.048 Base-Backbone interact. energy: 0.045 local terms energy: -115.517875 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -606.885236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.885236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.911901 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.042 local terms energy: -161.254839 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.612 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -601.798929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.961351 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.002 local terms energy: -159.191897 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.617 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: -606.632917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.900986 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -169.920 Base-Backbone interact. energy: 1.038 local terms energy: -167.655590 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -566.120190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.708597 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -162.105 Base-Backbone interact. energy: 1.885 local terms energy: -158.099037 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -549.070673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.070673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091124 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -149.985 Base-Backbone interact. energy: 1.357 local terms energy: -148.471960 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -535.419583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.419583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.012766 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.858 local terms energy: -143.122681 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -507.859329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.859329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.380077 (E_RNA) where: Base-Base interactions energy: -379.718 where: short stacking energy: -141.086 Base-Backbone interact. energy: -1.342 local terms energy: -127.320473 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.763 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: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -506.965519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.965519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.461011 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.647 local terms energy: -130.135071 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -392.622686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.622686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.952168 (E_RNA) where: Base-Base interactions energy: -298.283 where: short stacking energy: -112.649 Base-Backbone interact. energy: 2.171 local terms energy: -110.839921 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 14.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -422.264097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.264097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.735507 (E_RNA) where: Base-Base interactions energy: -320.064 where: short stacking energy: -110.595 Base-Backbone interact. energy: 0.138 local terms energy: -103.808915 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -614.516982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.516982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.689939 (E_RNA) where: Base-Base interactions energy: -446.297 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.239 local terms energy: -168.153764 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.956 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -613.384385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.384385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.472254 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.000 local terms energy: -173.012456 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -598.493082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738961 (E_RNA) where: Base-Base interactions energy: -436.526 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.001 local terms energy: -162.211990 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -556.365945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.645348 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -158.262 Base-Backbone interact. energy: 1.676 local terms energy: -145.198471 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -539.204295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.204295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.279382 (E_RNA) where: Base-Base interactions energy: -391.030 where: short stacking energy: -157.879 Base-Backbone interact. energy: 0.296 local terms energy: -150.545819 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -531.477391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.477391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.974657 (E_RNA) where: Base-Base interactions energy: -394.205 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.597 local terms energy: -137.173057 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -40.325 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -511.083684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.083684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.111893 (E_RNA) where: Base-Base interactions energy: -385.589 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.612 local terms energy: -127.946150 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -515.434935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.434935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.235714 (E_RNA) where: Base-Base interactions energy: -380.993 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.499 local terms energy: -134.744642 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -412.383904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.383904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.629655 (E_RNA) where: Base-Base interactions energy: -318.897 where: short stacking energy: -106.363 Base-Backbone interact. energy: 8.633 local terms energy: -106.365219 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -393.904942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.904942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.154164 (E_RNA) where: Base-Base interactions energy: -307.482 where: short stacking energy: -106.098 Base-Backbone interact. energy: 3.977 local terms energy: -104.649431 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 14.249 (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: 101 Temperature: 0.900000 Total energy: -613.951870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.951870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.457548 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.001 local terms energy: -169.778043 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -609.945045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.945045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.161130 (E_RNA) where: Base-Base interactions energy: -445.249 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.157 local terms energy: -164.755743 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -602.985163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.985163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.285237 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.754 local terms energy: -168.527620 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.817 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -545.121726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.377969 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.216 local terms energy: -145.127723 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -563.109477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.109477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383358 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.092 local terms energy: -152.927350 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -518.949523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.949523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.891781 (E_RNA) where: Base-Base interactions energy: -381.010 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.396 local terms energy: -138.485048 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -39.542 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -519.590685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.590685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.115804 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -147.282 Base-Backbone interact. energy: 0.401 local terms energy: -125.648767 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -40.089 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -500.811627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.811627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.193314 (E_RNA) where: Base-Base interactions energy: -381.547 where: short stacking energy: -141.025 Base-Backbone interact. energy: 2.292 local terms energy: -122.938443 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.382 (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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -416.950923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.950923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.669884 (E_RNA) where: Base-Base interactions energy: -323.560 where: short stacking energy: -108.134 Base-Backbone interact. energy: 1.266 local terms energy: -99.375482 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -382.362357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.362357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.905110 (E_RNA) where: Base-Base interactions energy: -276.236 where: short stacking energy: -89.847 Base-Backbone interact. energy: 2.665 local terms energy: -124.333716 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 15.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -608.463415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.463415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671699 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.001 local terms energy: -163.344943 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -602.384012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506287 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.001 local terms energy: -160.765764 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -608.358889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.358889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.680003 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.239 local terms energy: -161.478275 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -51.823 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -553.108729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.240877 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.745 local terms energy: -137.839112 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -41.947 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: 102 Temperature: 1.100000 Total energy: -554.065091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617223 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.264 local terms energy: -150.167400 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -506.853968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.853968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.901313 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -133.997 Base-Backbone interact. energy: 0.644 local terms energy: -130.590894 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -524.454297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.047983 (E_RNA) where: Base-Base interactions energy: -391.751 where: short stacking energy: -147.451 Base-Backbone interact. energy: 1.680 local terms energy: -134.977393 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -506.068059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.068059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.469731 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -140.393 Base-Backbone interact. energy: 0.908 local terms energy: -122.686754 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -406.008003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.008003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.160527 (E_RNA) where: Base-Base interactions energy: -299.550 where: short stacking energy: -101.091 Base-Backbone interact. energy: 0.009 local terms energy: -111.619671 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -407.703298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.703298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.053375 (E_RNA) where: Base-Base interactions energy: -302.654 where: short stacking energy: -118.538 Base-Backbone interact. energy: 1.459 local terms energy: -121.858292 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 15.350 (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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -606.385253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580302 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.021 local terms energy: -170.366338 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -49.222 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -603.485066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.485066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.859922 (E_RNA) where: Base-Base interactions energy: -444.666 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.156 local terms energy: -159.075607 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -604.465840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.984484 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.006 local terms energy: -164.019805 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -556.802404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101514 (E_RNA) where: Base-Base interactions energy: -406.797 where: short stacking energy: -153.939 Base-Backbone interact. energy: 3.044 local terms energy: -153.348474 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -41.177 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -557.876451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444513 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.015 local terms energy: -152.315962 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -535.199685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.199685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.556975 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -147.382 Base-Backbone interact. energy: -0.410 local terms energy: -135.512491 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -40.806 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: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -515.054669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.054669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.661575 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.860 local terms energy: -134.675643 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 4.607 (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: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -511.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614975 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -144.830 Base-Backbone interact. energy: 0.429 local terms energy: -132.290681 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -40.495 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -391.016591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.016591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.899990 (E_RNA) where: Base-Base interactions energy: -298.358 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.419 local terms energy: -100.122499 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -381.972568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.972568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.183538 (E_RNA) where: Base-Base interactions energy: -288.712 where: short stacking energy: -109.803 Base-Backbone interact. energy: 0.140 local terms energy: -110.611372 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 17.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -607.709971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.811920 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.001 local terms energy: -167.115853 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -602.660284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.660284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.986505 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.000 local terms energy: -163.609243 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -558.853741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.853741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972696 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -154.316 Base-Backbone interact. energy: 1.169 local terms energy: -149.134751 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -589.100216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.484240 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.044 local terms energy: -156.002463 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -559.642377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407203 (E_RNA) where: Base-Base interactions energy: -406.369 where: short stacking energy: -162.482 Base-Backbone interact. energy: 0.047 local terms energy: -154.238688 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -534.697768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.178534 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -147.163 Base-Backbone interact. energy: 3.170 local terms energy: -135.929327 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -39.596 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -523.476711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.476711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280692 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -143.035 Base-Backbone interact. energy: 0.497 local terms energy: -133.155542 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -508.471855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.471855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936936 (E_RNA) where: Base-Base interactions energy: -378.509 where: short stacking energy: -129.837 Base-Backbone interact. energy: 2.371 local terms energy: -132.798866 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.945 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -405.892854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.892854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.682370 (E_RNA) where: Base-Base interactions energy: -302.547 where: short stacking energy: -110.337 Base-Backbone interact. energy: 1.504 local terms energy: -118.638482 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 13.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -359.598108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.598108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.948644 (E_RNA) where: Base-Base interactions energy: -272.620 where: short stacking energy: -100.659 Base-Backbone interact. energy: 2.166 local terms energy: -97.494823 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -611.660945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.660945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.917051 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.002 local terms energy: -170.370329 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -52.618 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -600.323486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570299 (E_RNA) where: Base-Base interactions energy: -443.690 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.000 local terms energy: -157.453474 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -549.995014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.995014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.523535 (E_RNA) where: Base-Base interactions energy: -398.513 where: short stacking energy: -152.086 Base-Backbone interact. energy: 0.876 local terms energy: -152.886497 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -42.146 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -561.441446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932107 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.030 local terms energy: -155.640578 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -42.785 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -579.419679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.666568 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.001 local terms energy: -150.477714 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -527.487945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.487945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317557 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.491 local terms energy: -130.806325 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -540.211756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.786844 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -141.667 Base-Backbone interact. energy: 1.229 local terms energy: -151.828296 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -37.596 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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -504.003886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.003886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.259113 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.286 local terms energy: -128.693843 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -418.496597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.496597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.422668 (E_RNA) where: Base-Base interactions energy: -302.777 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.088 local terms energy: -131.558076 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 15.926 (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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -419.096473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.096473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.680117 (E_RNA) where: Base-Base interactions energy: -317.986 where: short stacking energy: -111.083 Base-Backbone interact. energy: 0.531 local terms energy: -104.225267 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.774863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.774863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.922615 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.002 local terms energy: -162.945924 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -614.048024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.048024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.306645 (E_RNA) where: Base-Base interactions energy: -445.612 where: short stacking energy: -169.597 Base-Backbone interact. energy: 0.104 local terms energy: -169.029910 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -557.680020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.680020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249562 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.415 local terms energy: -152.728685 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -569.440873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.440873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578545 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.247 local terms energy: -149.316771 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -591.100408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.100408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383797 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.001 local terms energy: -156.431430 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -531.908771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.908771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501828 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -145.339 Base-Backbone interact. energy: 0.700 local terms energy: -141.937809 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -527.130167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.130167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.515607 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.233 local terms energy: -133.303283 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -522.762892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.762892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369527 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -146.866 Base-Backbone interact. energy: 1.357 local terms energy: -133.930206 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -419.947614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.947614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.900932 (E_RNA) where: Base-Base interactions energy: -316.711 where: short stacking energy: -101.317 Base-Backbone interact. energy: -1.332 local terms energy: -104.858250 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -393.993113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.993113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.896912 (E_RNA) where: Base-Base interactions energy: -286.096 where: short stacking energy: -106.961 Base-Backbone interact. energy: -0.471 local terms energy: -122.330708 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 14.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -607.895083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.895083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.217437 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.213 local terms energy: -163.206133 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.063 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -599.881018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.881018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259602 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.691976 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -550.514465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.514465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.826719 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -154.884 Base-Backbone interact. energy: 0.487 local terms energy: -155.184490 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -585.070148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341741 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.239 local terms energy: -154.210893 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -552.822433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.185534 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.457 local terms energy: -145.690521 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -526.865240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.865240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.294378 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -144.600 Base-Backbone interact. energy: -1.279 local terms energy: -140.074615 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -519.868802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.868802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.775362 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -133.466 Base-Backbone interact. energy: 1.150 local terms energy: -145.352188 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -530.120489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.672152 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -149.370 Base-Backbone interact. energy: 1.260 local terms energy: -137.087393 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -40.465 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -424.522584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.522584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.843315 (E_RNA) where: Base-Base interactions energy: -322.779 where: short stacking energy: -118.626 Base-Backbone interact. energy: 1.848 local terms energy: -107.912426 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -387.688243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.688243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.153189 (E_RNA) where: Base-Base interactions energy: -296.094 where: short stacking energy: -106.179 Base-Backbone interact. energy: 2.378 local terms energy: -110.437126 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 16.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -611.579035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.579035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669455 (E_RNA) where: Base-Base interactions energy: -443.509 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.290 local terms energy: -167.870923 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -601.241862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.241862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524500 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -165.744 Base-Backbone interact. energy: 0.921 local terms energy: -170.565642 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -595.429673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.429673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815239 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -164.921182 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.350 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -540.859952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.859952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627853 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -155.249 Base-Backbone interact. energy: -1.091 local terms energy: -148.353128 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -545.008643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.387537 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.829 local terms energy: -134.030733 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -520.035420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.035420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.779215 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -140.632 Base-Backbone interact. energy: 0.227 local terms energy: -139.568081 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -522.030201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.030201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344421 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.581 local terms energy: -138.793938 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -37.948 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -515.556172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.556172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.969278 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -138.294 Base-Backbone interact. energy: 0.577 local terms energy: -130.688101 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -376.703270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.703270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850082 (E_RNA) where: Base-Base interactions energy: -284.536 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.440 local terms energy: -106.874389 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 15.147 (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: 108 Temperature: 1.350000 Total energy: -476.038938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.038938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.690432 (E_RNA) where: Base-Base interactions energy: -360.273 where: short stacking energy: -135.444 Base-Backbone interact. energy: 0.811 local terms energy: -118.228160 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -601.293759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.293759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392273 (E_RNA) where: Base-Base interactions energy: -441.099 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.240 local terms energy: -160.053294 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -604.845222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078746 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.044 local terms energy: -165.009709 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.207 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -599.285871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.481949 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.631 local terms energy: -164.799977 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -554.453340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.453340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.624715 (E_RNA) where: Base-Base interactions energy: -413.918 where: short stacking energy: -160.630 Base-Backbone interact. energy: 1.040 local terms energy: -141.746514 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -42.109 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -549.098767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.098767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.470343 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -152.855 Base-Backbone interact. energy: 2.563 local terms energy: -147.102557 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -525.379069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.379069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.674420 (E_RNA) where: Base-Base interactions energy: -390.720 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.025 local terms energy: -134.929708 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -511.806887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.806887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.787534 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -141.493 Base-Backbone interact. energy: 1.193 local terms energy: -138.378481 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -509.996292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.996292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.484091 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.385 local terms energy: -126.319283 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -375.387710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.387710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.435612 (E_RNA) where: Base-Base interactions energy: -272.665 where: short stacking energy: -102.916 Base-Backbone interact. energy: -1.439 local terms energy: -123.331466 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 22.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -470.184647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.184647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.306361 (E_RNA) where: Base-Base interactions energy: -353.671 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.370 local terms energy: -117.265049 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -614.513989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.513989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.645678 (E_RNA) where: Base-Base interactions energy: -447.031 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.001 local terms energy: -167.622954 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -596.161426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.518916 (E_RNA) where: Base-Base interactions energy: -433.392 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.042 local terms energy: -163.085075 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.725 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -599.591288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.591288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771435 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.124 local terms energy: -162.646557 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -559.428486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540640 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.655 local terms energy: -146.229790 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -538.082734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.428163 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -148.914 Base-Backbone interact. energy: 1.374 local terms energy: -136.313832 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -38.182 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -532.606148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.606148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.871447 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.081 local terms energy: -133.323755 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -519.960693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.960693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344258 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.367 local terms energy: -139.333587 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -509.558913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.558913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.600599 (E_RNA) where: Base-Base interactions energy: -373.545 where: short stacking energy: -135.628 Base-Backbone interact. energy: 3.474 local terms energy: -140.529762 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -492.657337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.657337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.665761 (E_RNA) where: Base-Base interactions energy: -364.893 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.414 local terms energy: -128.358559 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -398.024623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.024623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.835683 (E_RNA) where: Base-Base interactions energy: -304.279 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.696 local terms energy: -109.860126 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 16.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.542186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598471 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.000 local terms energy: -163.732840 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.054 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.429184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640152 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.011 local terms energy: -162.319838 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -593.789505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.098575 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.213 local terms energy: -156.669582 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.956 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -559.629987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009594 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.147 local terms energy: -138.479226 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -543.424435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551684 (E_RNA) where: Base-Base interactions energy: -400.878 where: short stacking energy: -146.944 Base-Backbone interact. energy: 0.301 local terms energy: -142.974793 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -40.341 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -533.410097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.410097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.871217 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -151.861 Base-Backbone interact. energy: 0.371 local terms energy: -132.992698 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -515.211538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.211538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195891 (E_RNA) where: Base-Base interactions energy: -381.558 where: short stacking energy: -145.740 Base-Backbone interact. energy: 0.686 local terms energy: -135.323644 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -499.885869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.885869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.395195 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -128.946 Base-Backbone interact. energy: -1.159 local terms energy: -130.540225 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -493.579048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.579048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.330255 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -132.652 Base-Backbone interact. energy: 0.734 local terms energy: -130.495657 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -396.170357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.170357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.683866 (E_RNA) where: Base-Base interactions energy: -287.473 where: short stacking energy: -121.888 Base-Backbone interact. energy: -1.135 local terms energy: -126.075882 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 18.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -611.368301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.368301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.569648 (E_RNA) where: Base-Base interactions energy: -445.458 where: short stacking energy: -177.452 Base-Backbone interact. energy: -0.001 local terms energy: -166.110711 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.776 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -603.704692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.704692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791597 (E_RNA) where: Base-Base interactions energy: -446.527 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.000 local terms energy: -157.264061 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -599.012574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.475956 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.003 local terms energy: -160.119423 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -53.103 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: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -563.917369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.639241 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -158.071 Base-Backbone interact. energy: 2.271 local terms energy: -148.085086 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -536.396717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529110 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -143.033 Base-Backbone interact. energy: -1.265 local terms energy: -141.827184 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -38.828 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -518.891526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.891526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.050419 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -149.408 Base-Backbone interact. energy: 6.007 local terms energy: -130.750559 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -503.419464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.996151 (E_RNA) where: Base-Base interactions energy: -374.182 where: short stacking energy: -143.215 Base-Backbone interact. energy: 0.951 local terms energy: -132.765595 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -503.707548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.707548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.199361 (E_RNA) where: Base-Base interactions energy: -380.929 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.367 local terms energy: -125.903422 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -472.738172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.738172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.253724 (E_RNA) where: Base-Base interactions energy: -348.186 where: short stacking energy: -128.744 Base-Backbone interact. energy: 0.837 local terms energy: -127.904153 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -372.858305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.858305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.506729 (E_RNA) where: Base-Base interactions energy: -280.017 where: short stacking energy: -109.485 Base-Backbone interact. energy: 0.902 local terms energy: -114.390908 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 20.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -603.692366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909550 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.001 local terms energy: -160.793290 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.927 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -601.387683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568965 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.255 local terms energy: -163.932007 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.848 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -594.963620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.229054 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.123 local terms energy: -157.839522 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -552.047210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.681193 (E_RNA) where: Base-Base interactions energy: -406.517 where: short stacking energy: -151.062 Base-Backbone interact. energy: -1.306 local terms energy: -144.857563 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -556.653047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.653047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.071335 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.221 local terms energy: -140.950695 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -533.789314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.789314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.202384 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -152.950 Base-Backbone interact. energy: 4.412 local terms energy: -141.206857 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -43.659 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -502.547364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.547364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.102743 (E_RNA) where: Base-Base interactions energy: -375.347 where: short stacking energy: -143.082 Base-Backbone interact. energy: 0.354 local terms energy: -131.110560 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -504.932997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.932997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.228363 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -134.853 Base-Backbone interact. energy: -0.510 local terms energy: -137.104651 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -475.782243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.782243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.975723 (E_RNA) where: Base-Base interactions energy: -369.010 where: short stacking energy: -140.514 Base-Backbone interact. energy: 2.638 local terms energy: -110.603187 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -367.468839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.468839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.427337 (E_RNA) where: Base-Base interactions energy: -281.073 where: short stacking energy: -106.952 Base-Backbone interact. energy: -0.649 local terms energy: -104.705587 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 18.958 (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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -609.211999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.211999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.474398 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.124 local terms energy: -164.718731 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -51.133 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: 114 Temperature: 0.950000 Total energy: -610.950612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.950612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.138533 (E_RNA) where: Base-Base interactions energy: -449.658 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.003 local terms energy: -161.477618 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -558.649388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.649388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636936 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -152.266 Base-Backbone interact. energy: 0.747 local terms energy: -153.191237 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -596.152282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317878 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.000 local terms energy: -159.077104 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -553.767013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333346 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -152.576 Base-Backbone interact. energy: 1.807 local terms energy: -154.579871 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -41.262 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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -547.217714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.542896 (E_RNA) where: Base-Base interactions energy: -397.444 where: short stacking energy: -150.086 Base-Backbone interact. energy: 0.352 local terms energy: -150.600992 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -503.176919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.176919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433954 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -142.167 Base-Backbone interact. energy: 2.505 local terms energy: -127.096957 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -488.316966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.316966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.703283 (E_RNA) where: Base-Base interactions energy: -364.534 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.755 local terms energy: -125.414261 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -482.346132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.346132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.606695 (E_RNA) where: Base-Base interactions energy: -366.754 where: short stacking energy: -137.414 Base-Backbone interact. energy: 1.709 local terms energy: -118.927977 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -356.502298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.502298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.827263 (E_RNA) where: Base-Base interactions energy: -259.410 where: short stacking energy: -94.107 Base-Backbone interact. energy: 2.931 local terms energy: -118.348303 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 18.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -604.119201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.119201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.359618 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.001 local terms energy: -164.287967 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -606.756272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.756272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299376 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -177.723 Base-Backbone interact. energy: -0.334 local terms energy: -163.919908 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.543 (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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -554.381712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.381712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.044098 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -157.417 Base-Backbone interact. energy: 3.365 local terms energy: -147.231068 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -40.769 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -566.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.597438 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.038 local terms energy: -146.395445 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -41.923 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -582.238637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706190 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.126 local terms energy: -154.504930 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -504.902450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.902450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.273491 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -138.690 Base-Backbone interact. energy: -0.031 local terms energy: -144.130092 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 5.371 (S_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: -529.599641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.951333 (E_RNA) where: Base-Base interactions energy: -402.880 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.587 local terms energy: -126.484270 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -40.938 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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -492.389360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.389360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.474672 (E_RNA) where: Base-Base interactions energy: -370.664 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.391 local terms energy: -124.525124 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -503.746494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.746494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.506556 (E_RNA) where: Base-Base interactions energy: -388.042 where: short stacking energy: -141.805 Base-Backbone interact. energy: 0.252 local terms energy: -117.195302 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -337.483852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.483852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.534895 (E_RNA) where: Base-Base interactions energy: -248.262 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.763 local terms energy: -105.510302 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 17.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -604.729351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.729351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.062518 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -169.562486 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -592.041131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320743 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.005 local terms energy: -166.890759 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -45.654 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -560.617958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074657 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.093 local terms energy: -148.014646 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -548.690939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.690939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346669 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.084 local terms energy: -140.525535 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -575.144925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.188188 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.004 local terms energy: -138.698981 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.236 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -523.979211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.979211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.709232 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.448 local terms energy: -138.987160 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -530.639893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.639893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.354611 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -154.210 Base-Backbone interact. energy: 3.171 local terms energy: -135.618852 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -507.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.852599 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -138.379 Base-Backbone interact. energy: 0.262 local terms energy: -134.478546 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -515.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.034379 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -149.727 Base-Backbone interact. energy: 2.199 local terms energy: -130.693383 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -338.345542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.345542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.674634 (E_RNA) where: Base-Base interactions energy: -236.375 where: short stacking energy: -91.710 Base-Backbone interact. energy: -0.835 local terms energy: -115.645218 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 14.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -609.837056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.837056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243696 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.001 local terms energy: -173.270269 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.354 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -605.313317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429775 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -168.739 Base-Backbone interact. energy: 1.089 local terms energy: -164.571108 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -567.016544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168294 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.071 local terms energy: -138.878756 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -583.551792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.663685 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.001 local terms energy: -157.090762 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -540.415900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.834389 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -148.336 Base-Backbone interact. energy: 0.380 local terms energy: -141.677180 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -515.337128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.337128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299954 (E_RNA) where: Base-Base interactions energy: -383.304 where: short stacking energy: -143.261 Base-Backbone interact. energy: 2.241 local terms energy: -138.237479 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -526.557544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.557544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321162 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -151.345 Base-Backbone interact. energy: 6.466 local terms energy: -134.801400 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -514.962011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.962011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.296536 (E_RNA) where: Base-Base interactions energy: -388.013 where: short stacking energy: -137.995 Base-Backbone interact. energy: 2.189 local terms energy: -129.472704 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -496.688950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.688950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011624 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.332 local terms energy: -128.500575 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -336.276604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.276604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.640070 (E_RNA) where: Base-Base interactions energy: -231.244 where: short stacking energy: -90.540 Base-Backbone interact. energy: -1.947 local terms energy: -120.467364 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 16.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -599.967421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.315769 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.005 local terms energy: -157.305071 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -51.849 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: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -607.535534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.535534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781804 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.420 local terms energy: -170.206989 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -600.496781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.496781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616666 (E_RNA) where: Base-Base interactions energy: -447.615 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.001 local terms energy: -153.000884 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -564.863053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180316 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.062 local terms energy: -151.550997 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -42.576 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: 118 Temperature: 1.100000 Total energy: -530.856058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.091980 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -154.847 Base-Backbone interact. energy: 1.382 local terms energy: -126.646336 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -518.855764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.855764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.320452 (E_RNA) where: Base-Base interactions energy: -377.469 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.554 local terms energy: -142.297502 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -530.555726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.555726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.955451 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -149.154 Base-Backbone interact. energy: 1.641 local terms energy: -132.059193 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -512.471920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.471920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.322338 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -143.458 Base-Backbone interact. energy: 6.015 local terms energy: -129.409172 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -40.355 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -512.813553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.813553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.637747 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -141.473 Base-Backbone interact. energy: 0.244 local terms energy: -133.451725 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -339.824555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.824555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.097208 (E_RNA) where: Base-Base interactions energy: -260.170 where: short stacking energy: -100.840 Base-Backbone interact. energy: 2.382 local terms energy: -91.308922 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 9.273 (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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -601.308467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.308467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.512925 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.014 local terms energy: -170.647754 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.392607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.392607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.746574 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.005 local terms energy: -164.090331 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.685 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: 119 Temperature: 1.000000 Total energy: -598.734803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.834514 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.042 local terms energy: -162.284859 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.742 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: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -552.900949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392349 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -153.299 Base-Backbone interact. energy: 0.330 local terms energy: -137.245113 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -41.683 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: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -561.232135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.232135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960642 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.195 local terms energy: -149.409712 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -527.774265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.774265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.294617 (E_RNA) where: Base-Base interactions energy: -385.252 where: short stacking energy: -137.087 Base-Backbone interact. energy: -0.803 local terms energy: -142.615897 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -513.046290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.618242 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -142.905 Base-Backbone interact. energy: 0.290 local terms energy: -128.424111 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -36.233 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -500.458207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.458207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224617 (E_RNA) where: Base-Base interactions energy: -376.381 where: short stacking energy: -142.904 Base-Backbone interact. energy: 1.554 local terms energy: -129.421880 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -495.184879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.184879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956917 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -146.989 Base-Backbone interact. energy: -1.454 local terms energy: -123.954015 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -309.693428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.693428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.637810 (E_RNA) where: Base-Base interactions energy: -221.821 where: short stacking energy: -88.982 Base-Backbone interact. energy: 1.120 local terms energy: -110.936920 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 21.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -611.205419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.205419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.309298 (E_RNA) where: Base-Base interactions energy: -447.165 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.001 local terms energy: -164.143476 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -49.583 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -598.957619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.957619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171121 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.239 local terms energy: -165.178305 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -592.627881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.627881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767252 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.002 local terms energy: -161.022133 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -550.219676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549231 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -150.547 Base-Backbone interact. energy: 0.016 local terms energy: -149.152371 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -538.714000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.380077 (E_RNA) where: Base-Base interactions energy: -390.146 where: short stacking energy: -146.297 Base-Backbone interact. energy: -1.193 local terms energy: -148.041092 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -553.065865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945308 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.591 local terms energy: -152.126618 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 1.879 (S_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: 120 Temperature: 1.200000 Total energy: -504.379326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.379326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374131 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -142.987 Base-Backbone interact. energy: 0.474 local terms energy: -122.392531 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -37.516 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -524.264449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.264449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.872782 (E_RNA) where: Base-Base interactions energy: -398.053 where: short stacking energy: -144.260 Base-Backbone interact. energy: 0.664 local terms energy: -127.484247 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -40.722 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: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -503.696495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.696495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.369680 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -143.396 Base-Backbone interact. energy: 0.844 local terms energy: -130.083423 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -335.222392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.222392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.417973 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -88.924 Base-Backbone interact. energy: -1.074 local terms energy: -101.019933 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -610.242982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.242982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.500422 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.043 local terms energy: -169.472958 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.721 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -600.730546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888571 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.001 local terms energy: -160.111871 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -604.211575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.211575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.532870 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.000 local terms energy: -165.887794 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -548.475332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.475332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196766 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -156.179 Base-Backbone interact. energy: 4.144 local terms energy: -144.940299 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -42.353 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: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -553.213710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.213710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478180 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -151.882 Base-Backbone interact. energy: -1.143 local terms energy: -139.975350 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.264 (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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -557.079724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.620006 (E_RNA) where: Base-Base interactions energy: -403.933 where: short stacking energy: -151.273 Base-Backbone interact. energy: 0.000 local terms energy: -153.687203 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -514.242184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.242184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.137183 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.198 local terms energy: -141.584768 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -519.852207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.852207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.003523 (E_RNA) where: Base-Base interactions energy: -400.991 where: short stacking energy: -148.317 Base-Backbone interact. energy: 9.036 local terms energy: -128.048104 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -40.147 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -486.085831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.085831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.599434 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.342 local terms energy: -123.391111 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -385.722061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.722061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.789292 (E_RNA) where: Base-Base interactions energy: -292.936 where: short stacking energy: -106.321 Base-Backbone interact. energy: 2.108 local terms energy: -106.961313 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.582348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.782759 (E_RNA) where: Base-Base interactions energy: -452.832 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.002 local terms energy: -157.948893 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -595.806541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036447 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.000 local terms energy: -167.077987 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -51.021 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -592.704888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820529 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.001 local terms energy: -158.234646 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -549.583841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.971767 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -149.196 Base-Backbone interact. energy: 2.305 local terms energy: -145.641655 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -36.992 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -561.082520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.082520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.393007 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -161.354 Base-Backbone interact. energy: 1.839 local terms energy: -145.126944 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -534.524484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.524484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248242 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.508 local terms energy: -149.083456 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -519.424836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.424836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.533120 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -142.553 Base-Backbone interact. energy: 1.139 local terms energy: -129.534101 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -41.284 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -517.730201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.122598 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -135.819 Base-Backbone interact. energy: 2.050 local terms energy: -143.947376 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -40.100 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -499.957289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.957289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571925 (E_RNA) where: Base-Base interactions energy: -374.986 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.080 local terms energy: -131.563170 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -409.295770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.295770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.776229 (E_RNA) where: Base-Base interactions energy: -304.331 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.717 local terms energy: -111.727810 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -613.125523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.125523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.180922 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.000 local terms energy: -168.948106 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -605.324540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471095 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.146 local terms energy: -164.400309 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -50.682 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -597.583650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.870954 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.904994 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -561.207321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.207321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464575 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.167 local terms energy: -144.626087 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -40.382 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -541.507936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.507936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363131 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.444 local terms energy: -144.472748 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -520.782327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.782327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.150806 (E_RNA) where: Base-Base interactions energy: -382.325 where: short stacking energy: -140.998 Base-Backbone interact. energy: 1.578 local terms energy: -140.403616 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -37.754 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -518.293608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.293608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384115 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -149.209 Base-Backbone interact. energy: 0.286 local terms energy: -126.018667 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -517.938119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.938119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.765301 (E_RNA) where: Base-Base interactions energy: -383.326 where: short stacking energy: -141.317 Base-Backbone interact. energy: 1.237 local terms energy: -136.676385 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -499.287870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.287870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.853463 (E_RNA) where: Base-Base interactions energy: -383.346 where: short stacking energy: -138.866 Base-Backbone interact. energy: 1.613 local terms energy: -118.418392 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -419.851792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.851792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.045207 (E_RNA) where: Base-Base interactions energy: -293.470 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.530 local terms energy: -131.045836 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -607.698488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.698488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.869460 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -178.047 Base-Backbone interact. energy: -0.003 local terms energy: -161.956576 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -604.362587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.362587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512505 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.013 local terms energy: -167.189279 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -53.342 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -570.465959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892927 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.677 local terms energy: -139.963106 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -41.263 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -584.111679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.111679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.357858 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.210 local terms energy: -154.345499 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -539.015575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.015575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.437207 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -148.448 Base-Backbone interact. energy: -1.563 local terms energy: -146.947439 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -40.036 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -529.092644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.092644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.998539 (E_RNA) where: Base-Base interactions energy: -379.918 where: short stacking energy: -145.345 Base-Backbone interact. energy: 0.390 local terms energy: -150.470621 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -522.947493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.947493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514268 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.043 local terms energy: -131.090580 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -527.996271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.996271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.498929 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -140.492 Base-Backbone interact. energy: 2.375 local terms energy: -147.464155 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -500.691399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.691399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221500 (E_RNA) where: Base-Base interactions energy: -370.197 where: short stacking energy: -139.111 Base-Backbone interact. energy: 0.326 local terms energy: -134.297610 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -416.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.887182 (E_RNA) where: Base-Base interactions energy: -293.261 where: short stacking energy: -103.998 Base-Backbone interact. energy: -0.609 local terms energy: -128.017068 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.086393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301436 (E_RNA) where: Base-Base interactions energy: -449.680 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.000 local terms energy: -159.620554 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -607.592580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.592580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644751 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.122 local terms energy: -168.030538 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -559.540556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.913389 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.177 local terms energy: -149.372372 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -41.863 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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -576.515692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.515692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964670 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.010 local terms energy: -158.476124 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.164 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -530.334640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.334640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.806035 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -146.371 Base-Backbone interact. energy: 2.264 local terms energy: -140.603473 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -546.609859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995407 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -153.411 Base-Backbone interact. energy: 0.531 local terms energy: -144.291067 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -40.079 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -532.740866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.740866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425817 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -146.910 Base-Backbone interact. energy: 1.129 local terms energy: -134.584004 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -501.341662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.728202 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -143.844 Base-Backbone interact. energy: 7.514 local terms energy: -122.660761 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -513.014923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.801175 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -137.722 Base-Backbone interact. energy: 0.661 local terms energy: -143.357237 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -409.385527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.385527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.522514 (E_RNA) where: Base-Base interactions energy: -316.153 where: short stacking energy: -110.881 Base-Backbone interact. energy: -2.034 local terms energy: -97.335335 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -605.688010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.688010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.888782 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.000 local terms energy: -165.314982 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -600.697896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.697896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859556 (E_RNA) where: Base-Base interactions energy: -440.881 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.008 local terms energy: -159.971269 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.527 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -579.795165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198001 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.018 local terms energy: -152.416396 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.353 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -551.662267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.914016 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -156.433 Base-Backbone interact. energy: 4.295 local terms energy: -144.921787 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -43.811 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -546.958856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.958856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175069 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -149.883 Base-Backbone interact. energy: 0.658 local terms energy: -147.596222 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -40.264 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: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -528.023782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.023782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.192598 (E_RNA) where: Base-Base interactions energy: -391.620 where: short stacking energy: -148.907 Base-Backbone interact. energy: 0.739 local terms energy: -139.111031 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -522.164584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.164584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.574306 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -148.310 Base-Backbone interact. energy: 5.271 local terms energy: -138.442712 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -521.140318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.140318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.878763 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.705 local terms energy: -134.184146 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -40.554 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -504.511141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.511141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.185193 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.133 local terms energy: -129.370735 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -428.165029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.165029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.217301 (E_RNA) where: Base-Base interactions energy: -318.596 where: short stacking energy: -113.587 Base-Backbone interact. energy: 0.292 local terms energy: -116.913863 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.742914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838339 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.001 local terms energy: -169.757098 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -625.486713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.486713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.678678 (E_RNA) where: Base-Base interactions energy: -448.415 where: short stacking energy: -176.152 Base-Backbone interact. energy: -0.001 local terms energy: -177.262534 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -49.980 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -590.952070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019754 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.001 local terms energy: -160.950415 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -549.836587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.836587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.412273 (E_RNA) where: Base-Base interactions energy: -404.022 where: short stacking energy: -150.492 Base-Backbone interact. energy: 0.362 local terms energy: -146.751701 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -549.609597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107868 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.544 local terms energy: -136.649581 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -538.799238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282160 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -147.266 Base-Backbone interact. energy: 0.019 local terms energy: -142.078645 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -537.443049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.443049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049782 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -149.208 Base-Backbone interact. energy: 2.978 local terms energy: -136.285760 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -517.199907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.199907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.546091 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.526 local terms energy: -134.451887 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -503.496021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.496021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.143286 (E_RNA) where: Base-Base interactions energy: -367.785 where: short stacking energy: -136.182 Base-Backbone interact. energy: 1.830 local terms energy: -138.188529 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -429.004153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.004153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.890739 (E_RNA) where: Base-Base interactions energy: -322.889 where: short stacking energy: -115.520 Base-Backbone interact. energy: -0.340 local terms energy: -110.662009 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -620.891781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.891781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.941943 (E_RNA) where: Base-Base interactions energy: -446.171 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.000 local terms energy: -174.899195 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -607.690183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.690183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.949490 (E_RNA) where: Base-Base interactions energy: -442.700 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.000 local terms energy: -167.321399 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -598.953359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035160 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.003 local terms energy: -165.601647 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.821 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: 128 Temperature: 1.050000 Total energy: -535.950019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.950019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.349112 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -141.325 Base-Backbone interact. energy: -1.235 local terms energy: -143.890708 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -536.698109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.273121 (E_RNA) where: Base-Base interactions energy: -396.609 where: short stacking energy: -145.579 Base-Backbone interact. energy: 0.118 local terms energy: -141.034797 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -537.634948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.634948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.115147 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.437 local terms energy: -138.219837 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -516.384075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618569 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.214 local terms energy: -132.485487 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -511.368810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.368810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.696809 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -131.466 Base-Backbone interact. energy: -0.053 local terms energy: -128.312819 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -500.361445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.361445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.225968 (E_RNA) where: Base-Base interactions energy: -366.205 where: short stacking energy: -132.313 Base-Backbone interact. energy: -0.929 local terms energy: -135.092036 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -421.677895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.677895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.479183 (E_RNA) where: Base-Base interactions energy: -333.960 where: short stacking energy: -121.510 Base-Backbone interact. energy: 4.191 local terms energy: -96.710124 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -612.864852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.864852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.993295 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.018 local terms energy: -167.485737 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.072 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: 129 Temperature: 0.950000 Total energy: -604.745245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.745245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.951703 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.002 local terms energy: -165.634758 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.893 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -600.979220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208156 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.012 local terms energy: -164.089087 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -549.140569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.140569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.014507 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.225 local terms energy: -149.906673 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -41.698 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -536.837080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.837080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.428358 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -153.363 Base-Backbone interact. energy: 0.140 local terms energy: -139.979531 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -546.167412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504540 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -142.855 Base-Backbone interact. energy: 5.590 local terms energy: -150.404310 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -36.125 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -539.705644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.705644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776674 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.140 local terms energy: -136.577308 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -43.011 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -495.653943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.986142 (E_RNA) where: Base-Base interactions energy: -357.927 where: short stacking energy: -139.407 Base-Backbone interact. energy: 3.080 local terms energy: -145.139250 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -499.391682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.391682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.590751 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.807 local terms energy: -135.790582 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -422.465440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.465440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.036359 (E_RNA) where: Base-Base interactions energy: -320.532 where: short stacking energy: -123.191 Base-Backbone interact. energy: 1.185 local terms energy: -111.689552 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 8.571 (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: 130 Temperature: 0.900000 Total energy: -598.106525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375638 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.002 local terms energy: -155.558177 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -47.693 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: 130 Temperature: 0.950000 Total energy: -603.707294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.707294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899181 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.002 local terms energy: -164.018026 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -561.725324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954523 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -159.447 Base-Backbone interact. energy: -2.863 local terms energy: -141.906152 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -42.925 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -592.451078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564898 (E_RNA) where: Base-Base interactions energy: -440.188 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.006 local terms energy: -152.412870 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -547.371489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466524 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.220 local terms energy: -139.310270 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -542.022757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.022757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494284 (E_RNA) where: Base-Base interactions energy: -408.664 where: short stacking energy: -147.119 Base-Backbone interact. energy: 0.005 local terms energy: -133.835719 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -40.878 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -531.065450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.065450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.472477 (E_RNA) where: Base-Base interactions energy: -398.643 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.453 local terms energy: -132.376591 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -509.148012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.148012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.055283 (E_RNA) where: Base-Base interactions energy: -375.961 where: short stacking energy: -136.104 Base-Backbone interact. energy: 1.235 local terms energy: -135.328900 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -513.695261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.695261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.196269 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.661 local terms energy: -129.988987 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -407.892275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.892275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.089356 (E_RNA) where: Base-Base interactions energy: -296.816 where: short stacking energy: -105.712 Base-Backbone interact. energy: -0.088 local terms energy: -115.185096 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -610.104567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.104567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335002 (E_RNA) where: Base-Base interactions energy: -443.882 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.007 local terms energy: -166.445771 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -48.884 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: 131 Temperature: 0.950000 Total energy: -606.827918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062027 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.239 local terms energy: -164.648468 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.502 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: 131 Temperature: 1.000000 Total energy: -557.666658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.666658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049223 (E_RNA) where: Base-Base interactions energy: -414.001 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.719 local terms energy: -143.329235 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -591.849844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.849844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068526 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.005 local terms energy: -152.783436 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -546.467594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.467594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.684176 (E_RNA) where: Base-Base interactions energy: -401.461 where: short stacking energy: -147.681 Base-Backbone interact. energy: 0.144 local terms energy: -145.367320 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -539.453875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.453875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.676848 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -156.957 Base-Backbone interact. energy: 0.780 local terms energy: -132.763384 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -40.564 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: 131 Temperature: 1.200000 Total energy: -533.659003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.659003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.904916 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -140.173 Base-Backbone interact. energy: -1.524 local terms energy: -156.214297 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -498.340964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.340964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.153383 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -131.368 Base-Backbone interact. energy: 1.915 local terms energy: -141.083934 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -494.593794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.593794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.597431 (E_RNA) where: Base-Base interactions energy: -364.177 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.050 local terms energy: -132.370766 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -437.657056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.657056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.553813 (E_RNA) where: Base-Base interactions energy: -336.002 where: short stacking energy: -124.832 Base-Backbone interact. energy: -0.703 local terms energy: -107.849079 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -613.024703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.024703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.396544 (E_RNA) where: Base-Base interactions energy: -441.193 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.001 local terms energy: -172.202810 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -604.499586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.499586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.562560 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.001 local terms energy: -157.622997 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.247 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -597.651973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845995 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.001 local terms energy: -164.992994 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.194 (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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -557.447469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188579 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -155.347 Base-Backbone interact. energy: -1.112 local terms energy: -147.696788 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -43.144 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -549.615321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.615321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051861 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -160.617 Base-Backbone interact. energy: 0.567 local terms energy: -138.613178 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -528.854057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.854057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.828786 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.136 local terms energy: -131.540058 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -38.698 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -520.144157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.144157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036580 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -136.252 Base-Backbone interact. energy: 0.230 local terms energy: -132.721828 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -508.953177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.953177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.481559 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -147.699 Base-Backbone interact. energy: 0.191 local terms energy: -116.543850 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -500.438928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.438928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.059829 (E_RNA) where: Base-Base interactions energy: -385.468 where: short stacking energy: -147.887 Base-Backbone interact. energy: 3.615 local terms energy: -119.206695 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -34.431 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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -452.977591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.977591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.094461 (E_RNA) where: Base-Base interactions energy: -345.168 where: short stacking energy: -129.983 Base-Backbone interact. energy: -0.411 local terms energy: -111.516261 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.170662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.170662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359518 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.001 local terms energy: -161.269350 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -604.510319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.120077 (E_RNA) where: Base-Base interactions energy: -436.015 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.002 local terms energy: -169.103224 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -601.316237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578642 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.005 local terms energy: -164.025363 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.697 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -560.873140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.873140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.112314 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -160.044 Base-Backbone interact. energy: 4.116 local terms energy: -153.844951 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -530.165975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.165975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607679 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -144.363 Base-Backbone interact. energy: 0.154 local terms energy: -142.541323 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -42.197 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -548.914521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.914521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034293 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -150.671 Base-Backbone interact. energy: 0.315 local terms energy: -140.603239 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -522.473457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.473457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.912495 (E_RNA) where: Base-Base interactions energy: -378.318 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.298 local terms energy: -146.296336 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -499.454448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.621153 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -142.755 Base-Backbone interact. energy: 2.436 local terms energy: -127.484083 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -525.602189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.602189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.075263 (E_RNA) where: Base-Base interactions energy: -390.806 where: short stacking energy: -142.358 Base-Backbone interact. energy: 1.058 local terms energy: -136.327415 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -439.525693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.525693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.330104 (E_RNA) where: Base-Base interactions energy: -316.313 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.197 local terms energy: -126.819437 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. 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: -603.783105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.783105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886906 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.002 local terms energy: -161.040266 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.903 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -606.159140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.159140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.430313 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.000 local terms energy: -165.571242 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -51.094 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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -592.210434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533102 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.021 local terms energy: -156.837395 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -556.648112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391254 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -158.736 Base-Backbone interact. energy: 3.677 local terms energy: -140.604752 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -542.690801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.110427 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.430 local terms energy: -138.311010 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -527.658614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.658614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392346 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.711 local terms energy: -139.326710 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -518.747626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.747626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.171900 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -140.404 Base-Backbone interact. energy: 3.910 local terms energy: -135.365784 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -514.345140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.345140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.078322 (E_RNA) where: Base-Base interactions energy: -385.805 where: short stacking energy: -144.468 Base-Backbone interact. energy: 0.161 local terms energy: -130.521793 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -519.027639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.598776 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -137.203 Base-Backbone interact. energy: 1.152 local terms energy: -141.349979 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -39.556 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: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -424.980597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.980597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.194886 (E_RNA) where: Base-Base interactions energy: -316.370 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.262 local terms energy: -117.563544 where: bonds (distance) C4'-P energy: -9.224 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -614.507111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.507111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.651893 (E_RNA) where: Base-Base interactions energy: -447.852 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.001 local terms energy: -167.699738 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.888626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419270 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.001 local terms energy: -163.103360 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -600.758772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084094 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -175.105 Base-Backbone interact. energy: -0.001 local terms energy: -159.713828 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -536.271605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.271605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.218055 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -151.608 Base-Backbone interact. energy: 2.186 local terms energy: -144.915900 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -39.213 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -536.586275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.586275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.565064 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.704 local terms energy: -142.738712 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -529.149180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.149180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157043 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.307 local terms energy: -136.882485 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -526.370144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.370144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.805916 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -146.078 Base-Backbone interact. energy: 2.873 local terms energy: -132.602065 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -514.794638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.794638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.933581 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -138.062 Base-Backbone interact. energy: 0.608 local terms energy: -131.799315 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -41.010 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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -493.543937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.543937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.815120 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -137.186 Base-Backbone interact. energy: 0.366 local terms energy: -129.512073 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -443.190327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.190327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.884430 (E_RNA) where: Base-Base interactions energy: -341.059 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.430 local terms energy: -112.395050 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 10.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -614.628864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.800131 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.002 local terms energy: -174.646931 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -602.033387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.221502 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.165 local terms energy: -155.154948 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -597.050180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.050180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.476470 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.001 local terms energy: -158.071481 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -543.976436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.181988 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -152.521 Base-Backbone interact. energy: 1.628 local terms energy: -136.152356 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -39.693 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: 136 Temperature: 1.100000 Total energy: -549.768624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.280854 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.056 local terms energy: -142.948260 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -539.467766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.467766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.634395 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.024 local terms energy: -142.645690 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -527.436515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.436515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.635088 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.324 local terms energy: -135.224788 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -514.396010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.396010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.580492 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -149.569 Base-Backbone interact. energy: 2.755 local terms energy: -128.893305 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -517.468055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.420239 (E_RNA) where: Base-Base interactions energy: -374.682 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.049 local terms energy: -143.689688 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -441.748571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.748571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.680694 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -116.949 Base-Backbone interact. energy: 0.092 local terms energy: -116.534334 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -615.577985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.577985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.868235 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.002 local terms energy: -170.493418 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -53.277 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: 137 Temperature: 0.950000 Total energy: -599.497493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.497493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.934142 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.125 local terms energy: -159.149574 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -595.803527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883118 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.004 local terms energy: -161.675358 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -545.378187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.741576 (E_RNA) where: Base-Base interactions energy: -405.525 where: short stacking energy: -154.023 Base-Backbone interact. energy: 1.135 local terms energy: -141.352296 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -553.249030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.461753 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.363 local terms energy: -151.853067 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -533.644464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.644464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.479342 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -150.325 Base-Backbone interact. energy: 0.756 local terms energy: -138.895236 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -539.491179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.491179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081015 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.050 local terms energy: -138.857744 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -559.262908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.262908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798001 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.001 local terms energy: -145.131621 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -522.535805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.594398 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.494 local terms energy: -130.255751 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -429.388314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.388314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.510981 (E_RNA) where: Base-Base interactions energy: -316.801 where: short stacking energy: -111.782 Base-Backbone interact. energy: 0.758 local terms energy: -116.467564 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -611.987354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.987354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.274362 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.001 local terms energy: -170.114780 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -51.578 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -599.918138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.131091 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.000 local terms energy: -163.241548 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.051 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: 138 Temperature: 1.000000 Total energy: -593.454942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.454942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561911 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.004 local terms energy: -163.215836 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -546.913444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411693 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.084 local terms energy: -132.148030 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -538.868365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.205748 (E_RNA) where: Base-Base interactions energy: -399.762 where: short stacking energy: -148.107 Base-Backbone interact. energy: 1.523 local terms energy: -140.966748 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -535.194898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.194898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.815470 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -150.883 Base-Backbone interact. energy: 0.063 local terms energy: -134.081947 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -562.083955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405554 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.001 local terms energy: -143.479898 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -50.251 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -526.003818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721690 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -147.124 Base-Backbone interact. energy: 1.210 local terms energy: -127.684815 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -522.801701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.801701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.880814 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -150.905 Base-Backbone interact. energy: 2.055 local terms energy: -136.833852 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -425.378829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.378829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.126677 (E_RNA) where: Base-Base interactions energy: -303.181 where: short stacking energy: -124.169 Base-Backbone interact. energy: 3.508 local terms energy: -135.452981 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.295795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569800 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.002 local terms energy: -167.319421 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -608.394576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.394576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435556 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.004 local terms energy: -164.541588 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -52.272 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.146353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.650192 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.006 local terms energy: -160.066246 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -539.273691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.273691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.721114 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.863 local terms energy: -138.604645 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -537.251696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.251696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697226 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -143.779 Base-Backbone interact. energy: 6.907 local terms energy: -140.911489 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -40.899 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -572.556432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208517 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.142 local terms energy: -151.153997 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -519.708162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.708162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.212685 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -145.237 Base-Backbone interact. energy: 1.978 local terms energy: -132.291512 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -38.073 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -513.546083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.546083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.345165 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -142.503 Base-Backbone interact. energy: 2.670 local terms energy: -134.997565 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -44.086 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -510.604110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.604110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.047892 (E_RNA) where: Base-Base interactions energy: -385.740 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.552 local terms energy: -124.755614 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -459.156027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.156027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.360361 (E_RNA) where: Base-Base interactions energy: -342.741 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.012 local terms energy: -120.607774 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 4.204 (S_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: 140 Temperature: 0.900000 Total energy: -602.111265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223190 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.004 local terms energy: -160.942341 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -601.508708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264483 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.002 local terms energy: -165.287117 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -594.364646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.364646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740394 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.003 local terms energy: -157.237884 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -554.841776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.665904 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.968 local terms energy: -151.372846 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -39.016 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -584.096682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390806 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.009 local terms energy: -155.184944 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -530.568839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.568839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891011 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -148.971 Base-Backbone interact. energy: 0.746 local terms energy: -142.532536 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -508.912012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.912012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132512 (E_RNA) where: Base-Base interactions energy: -373.205 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.813 local terms energy: -138.114511 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -529.382522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.382522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.043227 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.100 local terms energy: -137.711251 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -41.631 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: 140 Temperature: 1.300000 Total energy: -511.317040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.317040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689031 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.505 local terms energy: -134.078460 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -436.222721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.222721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.666436 (E_RNA) where: Base-Base interactions energy: -335.002 where: short stacking energy: -124.740 Base-Backbone interact. energy: -0.156 local terms energy: -102.508868 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -32.036 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: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -611.877292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.877292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.997966 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.001 local terms energy: -166.647179 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -53.289 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: 141 Temperature: 0.950000 Total energy: -604.833575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.833575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058027 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.632 local terms energy: -165.678739 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -595.838896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.838896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.084832 (E_RNA) where: Base-Base interactions energy: -444.633 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.001 local terms energy: -151.450370 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.335 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: 141 Temperature: 1.050000 Total energy: -588.910116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.145841 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -169.178 Base-Backbone interact. energy: 2.542 local terms energy: -155.596869 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -49.309 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: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -542.666356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199691 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.547 local terms energy: -138.063658 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -40.865 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: 141 Temperature: 1.150000 Total energy: -522.868899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.868899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.558896 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -143.899 Base-Backbone interact. energy: 1.264 local terms energy: -137.193663 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -525.756206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.756206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666010 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -142.416 Base-Backbone interact. energy: 2.152 local terms energy: -135.859083 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -525.688731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.688731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.903237 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.220 local terms energy: -135.956996 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -41.767 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -495.531171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.531171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.297464 (E_RNA) where: Base-Base interactions energy: -371.275 where: short stacking energy: -135.909 Base-Backbone interact. energy: -0.500 local terms energy: -125.916124 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -464.619229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.619229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.048981 (E_RNA) where: Base-Base interactions energy: -352.331 where: short stacking energy: -115.264 Base-Backbone interact. energy: -0.177 local terms energy: -112.540378 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -31.311 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -610.769621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.769621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.831803 (E_RNA) where: Base-Base interactions energy: -452.082 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.701 local terms energy: -158.809810 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -601.219251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.219251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.386484 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.006 local terms energy: -162.745224 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.646 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: 142 Temperature: 1.000000 Total energy: -602.346641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.346641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780992 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.001 local terms energy: -166.562117 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.432 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -587.454321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955893 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.007 local terms energy: -163.621055 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -543.640861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.640861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.220104 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -150.834 Base-Backbone interact. energy: 5.361 local terms energy: -148.769070 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -44.278 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: 142 Temperature: 1.150000 Total energy: -530.979240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.256675 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -145.363 Base-Backbone interact. energy: 0.566 local terms energy: -131.066350 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -38.327 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -513.191228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.986670 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -137.117 Base-Backbone interact. energy: 0.138 local terms energy: -136.335175 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -542.173590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.173590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.447916 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.020 local terms energy: -137.330829 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -463.084963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.084963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.913290 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -121.303 Base-Backbone interact. energy: 1.164 local terms energy: -114.761759 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -486.008931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.008931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.447820 (E_RNA) where: Base-Base interactions energy: -368.335 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.036 local terms energy: -124.066919 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -605.331867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.331867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.569149 (E_RNA) where: Base-Base interactions energy: -441.774 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.001 local terms energy: -163.905893 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.954596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.168794 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.001 local terms energy: -162.763663 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -601.518777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.518777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770081 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.158 local terms energy: -161.657640 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -590.263642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599471 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.001 local terms energy: -163.766054 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.929 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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -537.389726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.389726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.720090 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -137.877 Base-Backbone interact. energy: 0.772 local terms energy: -145.805266 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -42.444 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -522.043180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.043180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.696827 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.350 local terms energy: -150.255106 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -39.488 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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -522.645667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.645667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.262547 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.147 local terms energy: -144.750880 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -526.727280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.727280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.046494 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -148.323 Base-Backbone interact. energy: 0.598 local terms energy: -133.365440 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -42.010 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -470.431950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.431950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.063855 (E_RNA) where: Base-Base interactions energy: -346.718 where: short stacking energy: -117.367 Base-Backbone interact. energy: 0.799 local terms energy: -126.144888 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -37.769 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -496.362895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.362895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.179285 (E_RNA) where: Base-Base interactions energy: -378.178 where: short stacking energy: -141.239 Base-Backbone interact. energy: -0.117 local terms energy: -118.884496 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -612.837092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.837092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.044789 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.001 local terms energy: -170.233724 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -594.480912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.480912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032178 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.001 local terms energy: -159.814474 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -595.207778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.701886 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.004 local terms energy: -166.779290 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.358 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -592.966849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367616 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.003 local terms energy: -156.609069 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -531.791662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.791662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.889411 (E_RNA) where: Base-Base interactions energy: -401.220 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.328 local terms energy: -131.341107 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -39.267 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: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -542.504808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.504808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.760271 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.219 local terms energy: -131.246184 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -527.030677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.030677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.459183 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.591 local terms energy: -131.284342 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -526.075317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.075317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456191 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -151.937 Base-Backbone interact. energy: 4.547 local terms energy: -129.771832 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -493.894261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.894261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.221978 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -131.950 Base-Backbone interact. energy: 0.906 local terms energy: -135.460098 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -452.535890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.535890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.973990 (E_RNA) where: Base-Base interactions energy: -343.398 where: short stacking energy: -127.357 Base-Backbone interact. energy: 0.532 local terms energy: -111.108059 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 1.438 (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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.384249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.613639 (E_RNA) where: Base-Base interactions energy: -448.903 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.002 local terms energy: -160.708561 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.269 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -598.552003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793722 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.002 local terms energy: -166.808420 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.652 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -598.023999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.094200 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.014 local terms energy: -162.297827 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -603.142730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555198 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.003 local terms energy: -166.485119 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -523.604460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.604460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.457974 (E_RNA) where: Base-Base interactions energy: -377.304 where: short stacking energy: -138.378 Base-Backbone interact. energy: -0.006 local terms energy: -147.148437 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -562.596205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.888562 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.010 local terms energy: -133.390450 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.460 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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -527.731772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.731772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.721164 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -147.776 Base-Backbone interact. energy: 0.500 local terms energy: -138.920147 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -517.607445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.104797 (E_RNA) where: Base-Base interactions energy: -391.832 where: short stacking energy: -138.328 Base-Backbone interact. energy: 2.946 local terms energy: -130.353635 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -498.644863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.644863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931028 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.543 local terms energy: -132.888914 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -461.225243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.225243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.545635 (E_RNA) where: Base-Base interactions energy: -340.214 where: short stacking energy: -126.274 Base-Backbone interact. energy: 1.931 local terms energy: -128.261833 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 5.320 (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: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -602.551244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.551244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798439 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.000 local terms energy: -163.441472 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -605.328298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.328298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425425 (E_RNA) where: Base-Base interactions energy: -441.380 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.000 local terms energy: -164.045253 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.199 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -593.111538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.775892 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.001 local terms energy: -158.771438 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -599.508081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644651 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.041 local terms energy: -164.187424 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -558.236561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495125 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.225 local terms energy: -154.165069 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -44.784 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -529.243190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.243190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949241 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.019 local terms energy: -137.830631 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -520.072273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.072273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.393380 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -143.131 Base-Backbone interact. energy: -0.841 local terms energy: -127.959179 where: bonds (distance) C4'-P energy: -8.337 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -515.157649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.157649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.661599 (E_RNA) where: Base-Base interactions energy: -374.668 where: short stacking energy: -134.386 Base-Backbone interact. energy: 0.233 local terms energy: -141.227535 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -41.473 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -493.342428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.342428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.626809 (E_RNA) where: Base-Base interactions energy: -366.663 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.101 local terms energy: -127.863280 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -38.396 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -473.258823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.258823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.689461 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -127.382 Base-Backbone interact. energy: 0.953 local terms energy: -117.007371 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -611.220423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.220423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.363436 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.044 local terms energy: -167.381623 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -607.904744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984083 (E_RNA) where: Base-Base interactions energy: -435.197 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.002 local terms energy: -172.784409 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -590.474690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726438 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.412 local terms energy: -154.429741 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -582.533597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.533597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782211 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.001 local terms energy: -150.630007 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -564.814245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.814245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095764 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.005 local terms energy: -154.450197 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -519.746213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414236 (E_RNA) where: Base-Base interactions energy: -378.935 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.115 local terms energy: -142.860393 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -532.995599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.134453 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -152.845 Base-Backbone interact. energy: 6.677 local terms energy: -131.583256 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -500.474724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.474724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.700921 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.811 local terms energy: -128.905929 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -520.397301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.397301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954500 (E_RNA) where: Base-Base interactions energy: -386.725 where: short stacking energy: -152.627 Base-Backbone interact. energy: 1.696 local terms energy: -135.925569 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -43.853 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -479.162530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.162530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311387 (E_RNA) where: Base-Base interactions energy: -354.969 where: short stacking energy: -123.450 Base-Backbone interact. energy: -0.214 local terms energy: -125.128729 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -617.387578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.387578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.491610 (E_RNA) where: Base-Base interactions energy: -451.829 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.003 local terms energy: -165.659747 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -593.386539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.386539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.925860 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.005 local terms energy: -160.814382 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -49.480 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: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -589.377943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.722622 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.000 local terms energy: -165.098834 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.253 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -591.527862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.527862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.731955 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.001 local terms energy: -152.523478 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.204 (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: 148 Temperature: 1.100000 Total energy: -551.731653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.082048 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.061 local terms energy: -139.889180 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -526.526177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.185055 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -146.401 Base-Backbone interact. energy: 0.995 local terms energy: -149.004893 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -516.083030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.083030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.420621 (E_RNA) where: Base-Base interactions energy: -374.272 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.607 local terms energy: -142.541259 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 1.338 (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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -506.851587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.851587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.758707 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -142.733 Base-Backbone interact. energy: 0.077 local terms energy: -129.822886 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -491.772956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.772956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.416486 (E_RNA) where: Base-Base interactions energy: -350.710 where: short stacking energy: -128.252 Base-Backbone interact. energy: -1.556 local terms energy: -142.150970 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -495.976939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.976939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.655513 (E_RNA) where: Base-Base interactions energy: -368.497 where: short stacking energy: -133.791 Base-Backbone interact. energy: 0.419 local terms energy: -128.577373 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -612.901314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.901314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.189995 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.000 local terms energy: -171.059489 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -603.621459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.621459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.700394 (E_RNA) where: Base-Base interactions energy: -439.731 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.000 local terms energy: -163.969398 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -590.018764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237340 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.004 local terms energy: -159.568159 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -49.031 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -572.170457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908942 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.002 local terms energy: -158.133780 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -46.573 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -580.597470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026455 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.213 local terms energy: -158.467820 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -527.911619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.911619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.192405 (E_RNA) where: Base-Base interactions energy: -376.288 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.803 local terms energy: -152.686642 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -525.555411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.555411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.960188 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -146.768 Base-Backbone interact. energy: 2.628 local terms energy: -129.173013 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -38.043 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -521.942754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.942754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.430640 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -143.362 Base-Backbone interact. energy: 1.385 local terms energy: -131.892434 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -486.120572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.120572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.586330 (E_RNA) where: Base-Base interactions energy: -357.103 where: short stacking energy: -136.597 Base-Backbone interact. energy: 0.333 local terms energy: -131.815605 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -495.010079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.010079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.596440 (E_RNA) where: Base-Base interactions energy: -370.632 where: short stacking energy: -141.481 Base-Backbone interact. energy: 2.877 local terms energy: -127.841581 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -38.951 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -609.096549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493823 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.002 local terms energy: -161.686462 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -602.198009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.198009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.287886 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.122 local terms energy: -164.613885 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.189 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -593.072522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.355219 (E_RNA) where: Base-Base interactions energy: -425.637 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.248 local terms energy: -167.470275 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -583.768722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.768722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107389 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.004 local terms energy: -160.652080 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -583.329423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.659150 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.009 local terms energy: -154.277775 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -532.147398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.147398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321248 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.015 local terms energy: -141.572672 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -535.004578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.004578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.384015 (E_RNA) where: Base-Base interactions energy: -391.108 where: short stacking energy: -140.515 Base-Backbone interact. energy: 0.293 local terms energy: -144.568719 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -511.735475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.735475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.464491 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -139.495 Base-Backbone interact. energy: 1.210 local terms energy: -138.987590 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 1.729 (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: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -506.295524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.295524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.861063 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -136.846 Base-Backbone interact. energy: 1.656 local terms energy: -145.100871 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -483.157675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.157675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.606835 (E_RNA) where: Base-Base interactions energy: -347.456 where: short stacking energy: -123.937 Base-Backbone interact. energy: 2.405 local terms energy: -140.555899 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.078779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.078779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.235060 (E_RNA) where: Base-Base interactions energy: -450.377 where: short stacking energy: -177.483 Base-Backbone interact. energy: -0.002 local terms energy: -160.855886 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -52.356 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: 151 Temperature: 0.950000 Total energy: -602.661810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845434 (E_RNA) where: Base-Base interactions energy: -448.419 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.002 local terms energy: -154.424665 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -597.401295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843415 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.005 local terms energy: -161.545644 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -593.093295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.439711 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.245 local terms energy: -167.331937 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -51.516 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: 151 Temperature: 1.100000 Total energy: -577.454310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.454310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631524 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.046 local terms energy: -153.022958 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -46.007 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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -554.386882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.386882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.598236 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.013 local terms energy: -149.196130 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -526.815262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.815262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.288256 (E_RNA) where: Base-Base interactions energy: -389.619 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.433 local terms energy: -138.759706 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -517.293827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.366436 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -147.153 Base-Backbone interact. energy: 0.169 local terms energy: -132.136409 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -496.682881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.540127 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -134.227 Base-Backbone interact. energy: 7.355 local terms energy: -137.443790 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -480.802949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.802949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.780027 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.071 local terms energy: -131.702375 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -602.037767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.037767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.262793 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.003 local terms energy: -161.032713 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -598.774180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875587 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.156 local terms energy: -164.713880 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.381 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: 152 Temperature: 1.000000 Total energy: -596.721638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153753 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.001 local terms energy: -162.690445 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -591.500211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.500211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575706 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.006 local terms energy: -165.049660 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.924778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.924778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173218 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.010 local terms energy: -158.404302 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -547.942573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.098920 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.220 local terms energy: -142.391864 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.156 (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: 152 Temperature: 1.200000 Total energy: -514.329464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.329464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.138499 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -149.797 Base-Backbone interact. energy: 0.953 local terms energy: -121.499638 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -519.987023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.987023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178115 (E_RNA) where: Base-Base interactions energy: -385.575 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.668 local terms energy: -133.935709 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -483.620999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.620999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.255396 (E_RNA) where: Base-Base interactions energy: -366.799 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.251 local terms energy: -118.206173 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -494.294708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.294708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.052783 (E_RNA) where: Base-Base interactions energy: -365.262 where: short stacking energy: -128.787 Base-Backbone interact. energy: 0.703 local terms energy: -130.494346 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -37.906 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -605.427374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.803498 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.002 local terms energy: -165.011554 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -597.887956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040472 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.002 local terms energy: -159.477666 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.434 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: 153 Temperature: 1.000000 Total energy: -595.481263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.481263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727382 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.001 local terms energy: -162.757852 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -579.998146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.998146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210415 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.001 local terms energy: -158.322814 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.951 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -592.944792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125221 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.001 local terms energy: -152.376714 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -46.775 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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -542.597930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.597930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.798003 (E_RNA) where: Base-Base interactions energy: -402.674 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.734 local terms energy: -139.389524 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -41.360 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -519.038985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.038985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.968293 (E_RNA) where: Base-Base interactions energy: -379.661 where: short stacking energy: -141.679 Base-Backbone interact. energy: 0.882 local terms energy: -144.426269 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -515.137704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.137704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.959382 (E_RNA) where: Base-Base interactions energy: -391.303 where: short stacking energy: -145.626 Base-Backbone interact. energy: 3.278 local terms energy: -127.934062 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -37.837 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -478.548668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.548668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.094723 (E_RNA) where: Base-Base interactions energy: -361.870 where: short stacking energy: -129.080 Base-Backbone interact. energy: 0.699 local terms energy: -117.923908 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -486.019977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.019977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.001082 (E_RNA) where: Base-Base interactions energy: -366.853 where: short stacking energy: -140.405 Base-Backbone interact. energy: 1.519 local terms energy: -125.667416 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.098368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.278484 (E_RNA) where: Base-Base interactions energy: -442.490 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -165.788146 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.387 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -599.073318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.073318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388013 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.004 local terms energy: -160.954887 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.861 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -599.690942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.690942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754000 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.003 local terms energy: -168.716663 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.190 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -591.933969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347610 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.002 local terms energy: -157.657078 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -574.700107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.700107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.984258 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.043 local terms energy: -151.407019 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -550.105834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.105834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334035 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.084 local terms energy: -148.781067 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -43.360 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -529.542488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.542488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.893996 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -145.109 Base-Backbone interact. energy: 3.872 local terms energy: -137.474976 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -40.071 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -495.979279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.979279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.592954 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -139.548 Base-Backbone interact. energy: 0.199 local terms energy: -127.642419 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -490.169254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.169254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.226645 (E_RNA) where: Base-Base interactions energy: -362.941 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.271 local terms energy: -128.014705 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -492.594467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.330486 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -142.096 Base-Backbone interact. energy: 1.156 local terms energy: -118.646214 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -611.865207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.865207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.220330 (E_RNA) where: Base-Base interactions energy: -443.227 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.001 local terms energy: -168.992095 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -599.692969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.692969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775292 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.004 local terms energy: -155.440167 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -50.804 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -599.163230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.163230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376654 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.001 local terms energy: -165.227709 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.062 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -588.639391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.639391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828978 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.003 local terms energy: -149.093659 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.804 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -580.094686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432305 (E_RNA) where: Base-Base interactions energy: -442.997 where: short stacking energy: -175.407 Base-Backbone interact. energy: -0.007 local terms energy: -137.428860 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -535.188227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.188227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.830578 (E_RNA) where: Base-Base interactions energy: -389.924 where: short stacking energy: -148.266 Base-Backbone interact. energy: 0.697 local terms energy: -146.603367 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -41.398 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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -542.107368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.107368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.214855 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.099 local terms energy: -136.156956 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -510.670056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.670056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.976941 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -139.258 Base-Backbone interact. energy: 5.030 local terms energy: -132.762418 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -489.343070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.343070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.964403 (E_RNA) where: Base-Base interactions energy: -358.525 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.381 local terms energy: -132.059003 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 1.621 (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: 155 Temperature: 1.350000 Total energy: -473.177009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.177009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.679853 (E_RNA) where: Base-Base interactions energy: -357.870 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.626 local terms energy: -117.183866 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -604.214076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.572096 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -175.964 Base-Backbone interact. energy: -0.011 local terms energy: -165.581355 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -605.475237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.475237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.557145 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.241 local terms energy: -164.422239 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -51.073 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -592.079546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303598 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.001 local terms energy: -153.875658 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -583.605357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.605357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771130 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.002 local terms energy: -147.849169 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.602 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -574.224581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357589 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.007 local terms energy: -155.047368 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -523.342984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.342984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.381127 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.538 local terms energy: -138.126895 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 3.038 (S_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: 156 Temperature: 1.200000 Total energy: -523.977512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.977512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531960 (E_RNA) where: Base-Base interactions energy: -382.021 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.091 local terms energy: -143.419472 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -538.257212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.257212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.664290 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.058 local terms energy: -134.140877 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -490.922702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.922702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.475400 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.117 local terms energy: -120.704347 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -484.900179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.900179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.342063 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -140.365 Base-Backbone interact. energy: 2.621 local terms energy: -124.689104 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -606.160102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408221 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.295 local terms energy: -167.514462 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -601.282785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672946 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.320 local terms energy: -164.762726 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -51.713 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -603.094534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327002 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.001 local terms energy: -163.570138 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.395 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -588.311113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568806 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.242 local terms energy: -151.464102 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -580.361681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724462 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.010 local terms energy: -149.347001 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -538.415790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.415790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.838905 (E_RNA) where: Base-Base interactions energy: -401.882 where: short stacking energy: -149.556 Base-Backbone interact. energy: 5.500 local terms energy: -142.456249 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -42.243 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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -515.759573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.759573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.398076 (E_RNA) where: Base-Base interactions energy: -378.755 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.013 local terms energy: -140.641527 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -539.587673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.587673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.002813 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.198 local terms energy: -141.034321 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -488.376719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.376719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.667124 (E_RNA) where: Base-Base interactions energy: -374.568 where: short stacking energy: -143.103 Base-Backbone interact. energy: 1.373 local terms energy: -116.472136 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -479.365519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.365519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.154905 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -129.936 Base-Backbone interact. energy: 0.115 local terms energy: -129.899293 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -614.070458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.070458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.243381 (E_RNA) where: Base-Base interactions energy: -447.316 where: short stacking energy: -177.013 Base-Backbone interact. energy: -0.002 local terms energy: -166.925378 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -599.532106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.532106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.597852 (E_RNA) where: Base-Base interactions energy: -443.703 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.169 local terms energy: -155.725828 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -594.523636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980418 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.053 local terms energy: -164.409949 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -579.044134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.307401 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.362 local terms energy: -154.837919 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -580.470262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.911122 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.021 local terms energy: -160.771340 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -544.731478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256843 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -152.022 Base-Backbone interact. energy: 0.088 local terms energy: -140.299360 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -38.656 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: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -545.077974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.077974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.531703 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -150.919 Base-Backbone interact. energy: -1.072 local terms energy: -134.295888 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -513.698615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.698615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.146742 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -150.761 Base-Backbone interact. energy: 7.178 local terms energy: -128.279370 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -484.638572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.638572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.780496 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -141.262 Base-Backbone interact. energy: 3.650 local terms energy: -131.319529 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -490.130877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.130877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.640660 (E_RNA) where: Base-Base interactions energy: -360.051 where: short stacking energy: -133.421 Base-Backbone interact. energy: 0.206 local terms energy: -131.796079 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.304594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.304594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450442 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.000 local terms energy: -168.235779 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -53.008 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -600.410133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.554757 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.361 local terms energy: -161.829300 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -52.420 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -601.600620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.600620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844478 (E_RNA) where: Base-Base interactions energy: -441.707 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.002 local terms energy: -160.135492 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -586.098876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.098876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.335597 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.000 local terms energy: -155.580656 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -573.141517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395786 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -165.663 Base-Backbone interact. energy: 0.107 local terms energy: -146.605843 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -48.863 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -532.300047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.300047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.751284 (E_RNA) where: Base-Base interactions energy: -402.443 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.151 local terms energy: -130.157908 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -41.756 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -536.405641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.405641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804149 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.117 local terms energy: -138.402826 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -494.118250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.118250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.089829 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -137.630 Base-Backbone interact. energy: -1.002 local terms energy: -122.149164 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -513.085120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.085120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.500532 (E_RNA) where: Base-Base interactions energy: -379.413 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.405 local terms energy: -137.355252 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -504.917961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.917961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.265291 (E_RNA) where: Base-Base interactions energy: -377.939 where: short stacking energy: -142.181 Base-Backbone interact. energy: 0.275 local terms energy: -131.600898 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -616.459515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.459515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.633999 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.321 local terms energy: -168.775383 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -50.924 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: 160 Temperature: 0.950000 Total energy: -601.939626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168043 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.000 local terms energy: -160.458902 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -50.055 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -602.979345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204959 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -169.007 Base-Backbone interact. energy: 0.113 local terms energy: -166.934716 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -586.677644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784643 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.000 local terms energy: -158.375214 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -571.706814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226473 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.079 local terms energy: -154.509765 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -545.843040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.843040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151503 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -151.230 Base-Backbone interact. energy: -1.051 local terms energy: -146.785186 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -547.435269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193394 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.105 local terms energy: -138.947306 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -505.528609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.528609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.341790 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -138.490 Base-Backbone interact. energy: 0.384 local terms energy: -126.642429 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.585 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -516.116110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.116110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.955605 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -135.150 Base-Backbone interact. energy: 0.192 local terms energy: -139.410044 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -490.639292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.639292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.221748 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -141.677 Base-Backbone interact. energy: 0.573 local terms energy: -127.119618 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -605.463116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.463116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.815355 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.001 local terms energy: -161.825826 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -602.770500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.770500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.878321 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.001 local terms energy: -164.570591 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -598.941461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218695 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.005 local terms energy: -168.104587 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -596.361045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756344 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -168.395 Base-Backbone interact. energy: 0.529 local terms energy: -163.569179 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -586.807416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.807416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072623 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.012 local terms energy: -158.120006 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -530.326033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.326033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.579790 (E_RNA) where: Base-Base interactions energy: -387.888 where: short stacking energy: -146.469 Base-Backbone interact. energy: 0.642 local terms energy: -144.333743 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -521.015695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.015695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072159 (E_RNA) where: Base-Base interactions energy: -387.940 where: short stacking energy: -146.007 Base-Backbone interact. energy: 2.725 local terms energy: -136.857033 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -518.220945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.220945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625334 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -144.456 Base-Backbone interact. energy: 4.660 local terms energy: -133.500925 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -509.295941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.295941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389594 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.615 local terms energy: -122.721846 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -482.345075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.345075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.715540 (E_RNA) where: Base-Base interactions energy: -362.713 where: short stacking energy: -130.417 Base-Backbone interact. energy: 1.002 local terms energy: -122.004958 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -609.499627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.499627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913050 (E_RNA) where: Base-Base interactions energy: -448.715 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.197673 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -601.378030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.378030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611610 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.576 local terms energy: -161.553987 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.339 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -593.509711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698126 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.004 local terms energy: -160.791885 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -596.088011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.088011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.293709 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.002 local terms energy: -154.013755 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -536.705680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495375 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.731 local terms energy: -125.741833 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -581.159427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360373 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.000 local terms energy: -151.799478 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.950 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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -534.507505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.507505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877123 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -146.983 Base-Backbone interact. energy: 2.946 local terms energy: -149.661421 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -530.106011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.106011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.855157 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -147.051 Base-Backbone interact. energy: 2.442 local terms energy: -144.848422 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -482.623773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.623773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.467800 (E_RNA) where: Base-Base interactions energy: -371.925 where: short stacking energy: -139.274 Base-Backbone interact. energy: 1.139 local terms energy: -115.681218 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -500.928535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.928535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.205151 (E_RNA) where: Base-Base interactions energy: -386.170 where: short stacking energy: -142.864 Base-Backbone interact. energy: 3.612 local terms energy: -118.646684 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -37.449 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -611.529584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.529584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.648115 (E_RNA) where: Base-Base interactions energy: -445.018 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.005 local terms energy: -166.625209 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -597.910276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.910276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.159116 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.041 local terms energy: -161.252041 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -598.178802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.178802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.445620 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.000 local terms energy: -162.569707 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -593.188174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479584 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.000 local terms energy: -161.432245 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -540.527994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.527994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.068347 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.504 local terms energy: -143.080136 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -42.575 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -585.681071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813101 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.704 local terms energy: -162.954113 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -523.050860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.050860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811594 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -138.919 Base-Backbone interact. energy: -1.238 local terms energy: -134.626489 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -542.844157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.844157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246314 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -147.854 Base-Backbone interact. energy: 0.444 local terms energy: -146.209662 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -484.338055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.338055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575137 (E_RNA) where: Base-Base interactions energy: -349.458 where: short stacking energy: -119.714 Base-Backbone interact. energy: 2.346 local terms energy: -137.463036 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -37.764 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: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -498.011166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.011166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.466747 (E_RNA) where: Base-Base interactions energy: -374.227 where: short stacking energy: -142.185 Base-Backbone interact. energy: 2.981 local terms energy: -128.220622 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -41.245 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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -608.611508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922516 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.009 local terms energy: -165.925911 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.934 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -599.191486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580450 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.007 local terms energy: -165.896407 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -50.142 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -600.598547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.951035 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.001 local terms energy: -160.992799 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -51.421 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -593.980196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119943 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.005 local terms energy: -160.941158 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.048 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -583.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.022265 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.001 local terms energy: -155.798223 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -52.351 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -532.306732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.306732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.616744 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.503 local terms energy: -136.332899 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -534.209627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.209627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.672134 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.121 local terms energy: -131.922320 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -513.561653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.561653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.370395 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -132.763 Base-Backbone interact. energy: -0.851 local terms energy: -139.695373 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -486.284632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.284632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.642315 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.489 local terms energy: -113.493671 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -38.967 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -485.210604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.210604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.870266 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -134.008 Base-Backbone interact. energy: 0.689 local terms energy: -112.448872 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -603.084524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508621 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.241 local terms energy: -166.170393 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -603.426848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.426848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568476 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.002 local terms energy: -161.576802 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -600.960221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.960221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360722 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.006 local terms energy: -168.841450 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -588.094459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280175 (E_RNA) where: Base-Base interactions energy: -433.829 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -154.450246 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.369 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: 165 Temperature: 1.100000 Total energy: -593.136575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393879 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.001 local terms energy: -161.886959 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.944 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -553.297844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750730 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.137 local terms energy: -130.969424 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -527.488548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.488548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.284495 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.397 local terms energy: -150.870679 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -498.910802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.910802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.380355 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -146.605 Base-Backbone interact. energy: 0.134 local terms energy: -123.413585 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -502.442253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.442253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.079017 (E_RNA) where: Base-Base interactions energy: -374.626 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.707 local terms energy: -127.746052 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -35.514 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -484.108236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.108236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.556493 (E_RNA) where: Base-Base interactions energy: -352.656 where: short stacking energy: -125.851 Base-Backbone interact. energy: -0.538 local terms energy: -133.363014 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -606.436894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.436894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.564022 (E_RNA) where: Base-Base interactions energy: -443.031 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.009 local terms energy: -163.524016 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.852 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -598.992293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.992293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325406 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.002 local terms energy: -164.929230 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -607.723729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.723729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847435 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.006 local terms energy: -169.497491 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -586.159536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320989 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.010 local terms energy: -152.874184 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.918 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: 166 Temperature: 1.100000 Total energy: -561.725099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.974849 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -156.735 Base-Backbone interact. energy: 0.735 local terms energy: -144.793666 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -581.694717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054279 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.177 local terms energy: -156.349927 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -524.461185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.461185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.869208 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -151.245 Base-Backbone interact. energy: 0.162 local terms energy: -130.989147 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -495.648424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.648424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.653227 (E_RNA) where: Base-Base interactions energy: -374.051 where: short stacking energy: -138.729 Base-Backbone interact. energy: 0.650 local terms energy: -123.251863 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -493.252352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.252352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.450716 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.045 local terms energy: -122.729986 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -492.132870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.132870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.668254 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -134.243 Base-Backbone interact. energy: 2.126 local terms energy: -118.362454 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -36.945 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: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -611.096822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.096822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.185539 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.697 local terms energy: -164.767727 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -600.850238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.850238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.978704 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.008 local terms energy: -159.155054 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -48.414 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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -598.651209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982284 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.002 local terms energy: -167.833576 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -590.845535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110238 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.003 local terms energy: -152.891375 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -562.348439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.348439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775898 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -158.926 Base-Backbone interact. energy: 0.636 local terms energy: -149.760407 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -576.388793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.388793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636901 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.156 local terms energy: -144.978713 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -510.865164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.573064 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -141.450 Base-Backbone interact. energy: -0.738 local terms energy: -128.932814 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -500.745642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.745642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.556936 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -138.159 Base-Backbone interact. energy: 7.147 local terms energy: -142.582755 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -480.411458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.411458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.520263 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.627 local terms energy: -115.940063 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -36.343 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: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -490.011583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.011583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.388775 (E_RNA) where: Base-Base interactions energy: -368.335 where: short stacking energy: -142.493 Base-Backbone interact. energy: 2.813 local terms energy: -127.972377 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -612.152730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284165 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.004 local terms energy: -164.908918 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -598.149044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.149044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.515395 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.002 local terms energy: -156.641280 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.295 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: 168 Temperature: 1.000000 Total energy: -584.745000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945853 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.001 local terms energy: -155.236151 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -588.499792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.499792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754253 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.025 local terms energy: -156.806184 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -596.041911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.041911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180087 (E_RNA) where: Base-Base interactions energy: -436.402 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.000 local terms energy: -159.777516 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -539.597645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.597645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.404232 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -149.347 Base-Backbone interact. energy: 1.120 local terms energy: -143.287194 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -522.932145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.932145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.374759 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.444 local terms energy: -140.537825 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 1.443 (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: 168 Temperature: 1.250000 Total energy: -496.050317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.050317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977772 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -138.167 Base-Backbone interact. energy: -0.185 local terms energy: -125.786464 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -498.584636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.648540 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.080 local terms energy: -114.877167 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -481.473082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.473082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.667506 (E_RNA) where: Base-Base interactions energy: -348.183 where: short stacking energy: -132.065 Base-Backbone interact. energy: -0.021 local terms energy: -135.463772 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -615.515896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.515896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635885 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -171.970 Base-Backbone interact. energy: 0.722 local terms energy: -172.567229 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -586.019240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.019240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467120 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.005 local terms energy: -162.941819 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -591.919519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251205 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.002 local terms energy: -161.257098 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.479 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -581.052231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533985 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.149 local terms energy: -161.030604 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -579.638940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131274 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.007 local terms energy: -149.599606 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -557.338570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.338570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559287 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -147.897 Base-Backbone interact. energy: -0.022 local terms energy: -152.666496 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -509.720374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.720374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.826930 (E_RNA) where: Base-Base interactions energy: -382.413 where: short stacking energy: -147.272 Base-Backbone interact. energy: -1.276 local terms energy: -130.137608 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -487.482298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.482298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.032394 (E_RNA) where: Base-Base interactions energy: -361.327 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.661 local terms energy: -128.044249 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -496.351103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.351103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.416582 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -142.950 Base-Backbone interact. energy: -1.813 local terms energy: -134.087539 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -476.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.354889 (E_RNA) where: Base-Base interactions energy: -352.158 where: short stacking energy: -120.458 Base-Backbone interact. energy: -0.018 local terms energy: -126.178813 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 1.974 (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: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -611.309198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.309198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.650270 (E_RNA) where: Base-Base interactions energy: -446.058 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.007 local terms energy: -165.585403 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -596.986919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.037871 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.012 local terms energy: -161.366868 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -600.008345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337073 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.122 local terms energy: -162.538294 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -591.182802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.182802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329495 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.003 local terms energy: -154.524974 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -587.164120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.164120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712624 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.283 local terms energy: -156.593464 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -537.454753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.454753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698328 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.316 local terms energy: -138.445793 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -515.734871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.734871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.158332 (E_RNA) where: Base-Base interactions energy: -384.805 where: short stacking energy: -137.618 Base-Backbone interact. energy: 0.336 local terms energy: -133.688877 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 2.423 (S_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: 170 Temperature: 1.250000 Total energy: -494.948684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.948684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.507213 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -143.555 Base-Backbone interact. energy: 0.655 local terms energy: -117.074424 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -503.049040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.049040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.045513 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -137.589 Base-Backbone interact. energy: 1.193 local terms energy: -145.055398 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -471.722074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.722074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.504482 (E_RNA) where: Base-Base interactions energy: -348.388 where: short stacking energy: -130.061 Base-Backbone interact. energy: -1.015 local terms energy: -126.101909 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 3.782 (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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -611.110800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.503208 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.004 local terms energy: -165.598834 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -597.599128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886764 (E_RNA) where: Base-Base interactions energy: -443.664 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.123 local terms energy: -154.099585 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.791 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -592.126856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311533 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.001 local terms energy: -154.789076 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.752 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -592.508243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.508243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571537 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.002 local terms energy: -157.315740 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.957 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -588.996697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.996697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231504 (E_RNA) where: Base-Base interactions energy: -435.856 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.323 local terms energy: -153.052147 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.533 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -514.834372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.752962 (E_RNA) where: Base-Base interactions energy: -382.600 where: short stacking energy: -145.421 Base-Backbone interact. energy: -0.051 local terms energy: -136.302828 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -525.200495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.200495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.170565 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.627 local terms energy: -138.412325 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -42.005 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -517.284967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.284967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.632138 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.372 local terms energy: -144.495687 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -495.670927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.670927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.725564 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -132.011 Base-Backbone interact. energy: -1.199 local terms energy: -133.697157 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -482.042946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.042946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.826019 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -137.874 Base-Backbone interact. energy: 0.227 local terms energy: -122.214595 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -612.142246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.142246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.290434 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.003 local terms energy: -170.620195 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -604.288929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.288929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376719 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -175.217 Base-Backbone interact. energy: -0.000 local terms energy: -157.917622 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -599.616750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736286 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.047 local terms energy: -162.433590 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.015 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -583.333673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.620906 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.075 local terms energy: -159.658711 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -576.380867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890995 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.294 local terms energy: -159.023999 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -523.007872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.007872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896968 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -148.146 Base-Backbone interact. energy: 1.032 local terms energy: -133.919425 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -511.228073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.228073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.815969 (E_RNA) where: Base-Base interactions energy: -382.203 where: short stacking energy: -143.100 Base-Backbone interact. energy: 1.230 local terms energy: -131.843026 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -523.069908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.536119 (E_RNA) where: Base-Base interactions energy: -379.641 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.436 local terms energy: -143.459445 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -492.128155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.128155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.775807 (E_RNA) where: Base-Base interactions energy: -370.615 where: short stacking energy: -136.038 Base-Backbone interact. energy: 0.343 local terms energy: -123.504089 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 1.648 (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: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -482.871876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.871876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.359259 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -128.482 Base-Backbone interact. energy: -1.757 local terms energy: -132.056823 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 4.487 (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: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -606.592828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.798539 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.003 local terms energy: -167.439694 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -51.948 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -600.855030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.112581 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.000 local terms energy: -158.212545 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.159 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -596.229967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766657 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.001 local terms energy: -160.640403 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -584.816434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928521 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.003 local terms energy: -151.608947 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -577.780545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.780545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298829 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.044 local terms energy: -156.733309 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -504.550350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.550350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.168946 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -137.870 Base-Backbone interact. energy: -0.205 local terms energy: -136.546844 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -520.719741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.719741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.149429 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -138.775 Base-Backbone interact. energy: 2.482 local terms energy: -130.927411 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -38.781 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -520.161720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.161720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.632178 (E_RNA) where: Base-Base interactions energy: -393.830 where: short stacking energy: -149.172 Base-Backbone interact. energy: 0.180 local terms energy: -126.982080 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -485.849254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.849254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.562302 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -141.148 Base-Backbone interact. energy: 1.192 local terms energy: -116.476211 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -491.251164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.251164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.363581 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -136.648 Base-Backbone interact. energy: -1.033 local terms energy: -126.390225 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 4.112 (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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.380023 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.002 local terms energy: -168.994361 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -607.241098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595127 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.001 local terms energy: -165.825130 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -600.217646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.861806 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.623 local terms energy: -165.868628 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -601.063543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286819 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.001 local terms energy: -165.519553 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -585.421419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540064 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.280 local terms energy: -164.848121 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -506.982837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.982837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.471727 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -142.325 Base-Backbone interact. energy: 0.187 local terms energy: -133.187465 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -528.458779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.458779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.720859 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -140.048 Base-Backbone interact. energy: 2.813 local terms energy: -134.268192 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -40.424 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: 174 Temperature: 1.250000 Total energy: -500.975400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.975400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486856 (E_RNA) where: Base-Base interactions energy: -373.464 where: short stacking energy: -140.078 Base-Backbone interact. energy: 6.945 local terms energy: -135.968019 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -495.483637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.483637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.321845 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -134.117 Base-Backbone interact. energy: 0.391 local terms energy: -121.188202 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -482.242245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.242245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.647802 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.890 local terms energy: -118.107252 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -35.133 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: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -608.593034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977685 (E_RNA) where: Base-Base interactions energy: -445.628 where: short stacking energy: -174.434 Base-Backbone interact. energy: -0.003 local terms energy: -163.347395 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -52.298 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: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -602.558667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.782214 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.001 local terms energy: -161.226532 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -600.930549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.930549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.047294 (E_RNA) where: Base-Base interactions energy: -444.906 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.002 local terms energy: -156.139627 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -590.823027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.823027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.493998 (E_RNA) where: Base-Base interactions energy: -432.400 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.004 local terms energy: -159.090357 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -588.394463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474059 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.001 local terms energy: -152.695141 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.080 (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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -543.255533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.255533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347604 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -146.961 Base-Backbone interact. energy: 0.489 local terms energy: -147.587874 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -41.744 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -496.715278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.715278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.134698 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -144.073 Base-Backbone interact. energy: 2.424 local terms energy: -124.509962 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -493.962987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.962987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.973894 (E_RNA) where: Base-Base interactions energy: -369.202 where: short stacking energy: -132.877 Base-Backbone interact. energy: 0.005 local terms energy: -125.776506 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -38.219 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: 175 Temperature: 1.300000 Total energy: -510.885035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.885035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.854556 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -142.381 Base-Backbone interact. energy: 4.077 local terms energy: -130.296148 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -485.868682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.868682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.708557 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.527 local terms energy: -131.018841 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -36.744 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -604.065795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.065795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251902 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.001 local terms energy: -165.451223 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.869 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: 176 Temperature: 0.950000 Total energy: -603.518604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.722721 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.048 local terms energy: -158.040443 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -599.078123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.078123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556002 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.004 local terms energy: -162.440231 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -591.155045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483044 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.001 local terms energy: -162.934177 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -575.696701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.696701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909584 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.290 local terms energy: -159.767690 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -543.096240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.096240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.435795 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -155.327 Base-Backbone interact. energy: 2.346 local terms energy: -148.713398 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -499.224737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.224737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.789824 (E_RNA) where: Base-Base interactions energy: -364.525 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.679 local terms energy: -134.586388 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -37.119 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -498.697969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.697969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.037223 (E_RNA) where: Base-Base interactions energy: -371.940 where: short stacking energy: -133.057 Base-Backbone interact. energy: 0.393 local terms energy: -129.735880 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -507.854729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.854729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.690406 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -136.806 Base-Backbone interact. energy: 3.067 local terms energy: -139.397983 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -41.697 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: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -504.311301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.311301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.845321 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -137.755 Base-Backbone interact. energy: 2.113 local terms energy: -128.673127 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -606.688082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.688082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859899 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.001 local terms energy: -162.057873 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -52.849 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -605.541861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.541861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.869300 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.002 local terms energy: -165.242574 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -595.429752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.429752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794365 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.122 local terms energy: -165.777521 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -51.094 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -575.176681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.274215 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.014 local terms energy: -147.541820 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.713 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -586.167338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302905 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.008 local terms energy: -154.067666 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -548.546184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002785 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.108 local terms energy: -143.338609 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -42.246 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -505.674141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.674141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029251 (E_RNA) where: Base-Base interactions energy: -370.979 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.195 local terms energy: -135.855941 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -520.339951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.339951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.738863 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -141.438 Base-Backbone interact. energy: 1.171 local terms energy: -132.993614 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -477.526586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.526586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.797501 (E_RNA) where: Base-Base interactions energy: -351.686 where: short stacking energy: -134.909 Base-Backbone interact. energy: 0.416 local terms energy: -130.527376 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -489.748088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.178984 (E_RNA) where: Base-Base interactions energy: -368.738 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.310 local terms energy: -126.131025 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.823747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.823747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907980 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.157 local terms energy: -164.476070 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -605.019921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.019921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.293635 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.001 local terms energy: -156.649388 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -586.005810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109734 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.004 local terms energy: -154.334913 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.281 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: 178 Temperature: 1.050000 Total energy: -594.252663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418438 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.000 local terms energy: -159.780054 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -586.377709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529702 (E_RNA) where: Base-Base interactions energy: -436.290 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.001 local terms energy: -151.108466 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -539.696396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.960617 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.357 local terms energy: -136.515299 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -529.040779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.040779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182104 (E_RNA) where: Base-Base interactions energy: -401.940 where: short stacking energy: -143.792 Base-Backbone interact. energy: 1.400 local terms energy: -128.642359 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.460 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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -499.586148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.586148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.631761 (E_RNA) where: Base-Base interactions energy: -374.764 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.166 local terms energy: -126.701682 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -513.967069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.433984 (E_RNA) where: Base-Base interactions energy: -375.083 where: short stacking energy: -130.916 Base-Backbone interact. energy: -1.070 local terms energy: -139.281346 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -486.386140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.386140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.654152 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -138.730 Base-Backbone interact. energy: 1.239 local terms energy: -127.377903 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -609.234115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.234115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.659930 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.002 local terms energy: -167.870185 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.546 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.918092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204786 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.008 local terms energy: -167.767639 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -589.447072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716599 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.003 local terms energy: -148.297859 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -581.809687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021686 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.394 local terms energy: -157.296048 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -586.085441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449968 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.001 local terms energy: -148.103477 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -50.402 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -543.035982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.035982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440707 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -153.616 Base-Backbone interact. energy: 2.525 local terms energy: -137.371785 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -41.531 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -545.585590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.585590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469265 (E_RNA) where: Base-Base interactions energy: -401.582 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.203 local terms energy: -144.684030 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -504.730567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.730567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.154211 (E_RNA) where: Base-Base interactions energy: -375.255 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.580 local terms energy: -134.319100 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -489.218742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.218742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.913664 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -135.424 Base-Backbone interact. energy: -0.226 local terms energy: -129.077773 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -486.982488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.982488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.015162 (E_RNA) where: Base-Base interactions energy: -359.218 where: short stacking energy: -133.047 Base-Backbone interact. energy: 0.073 local terms energy: -130.870018 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.598589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.598589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838127 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.001 local terms energy: -167.550706 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -608.612785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.612785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.726106 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.004 local terms energy: -162.976499 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.113 (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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.290099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719745 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -174.480 Base-Backbone interact. energy: -0.000 local terms energy: -153.463377 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -583.200155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.200155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537205 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.002 local terms energy: -156.402847 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -587.707069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039111 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.003 local terms energy: -161.409887 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.937 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -541.845702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.845702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.021184 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -154.348 Base-Backbone interact. energy: 2.223 local terms energy: -139.206340 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -499.386860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.386860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.092552 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -143.929 Base-Backbone interact. energy: 0.610 local terms energy: -131.579681 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -507.671534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.671534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.987618 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.106 local terms energy: -129.471326 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -494.119632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.119632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.002350 (E_RNA) where: Base-Base interactions energy: -365.479 where: short stacking energy: -136.179 Base-Backbone interact. energy: 1.941 local terms energy: -131.524646 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -495.518174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.518174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.248150 (E_RNA) where: Base-Base interactions energy: -361.295 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.003 local terms energy: -135.949826 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 1.730 (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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -615.724401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.724401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.786815 (E_RNA) where: Base-Base interactions energy: -449.992 where: short stacking energy: -177.857 Base-Backbone interact. energy: -0.001 local terms energy: -165.793375 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -611.313399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.313399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.605764 (E_RNA) where: Base-Base interactions energy: -447.397 where: short stacking energy: -177.417 Base-Backbone interact. energy: -0.280 local terms energy: -165.593640 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -593.883458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105811 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.291 local terms energy: -163.270172 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -595.326000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.326000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.657517 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.001 local terms energy: -164.527354 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.200 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: 181 Temperature: 1.100000 Total energy: -580.566673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.566673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828166 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.013 local terms energy: -154.698349 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -514.400322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.400322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.763735 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -137.210 Base-Backbone interact. energy: -0.203 local terms energy: -138.129682 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -514.258000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.258000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.955522 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -144.543 Base-Backbone interact. energy: -1.739 local terms energy: -132.522860 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -503.650714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.650714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.040274 (E_RNA) where: Base-Base interactions energy: -361.527 where: short stacking energy: -139.956 Base-Backbone interact. energy: 0.136 local terms energy: -146.648395 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 4.390 (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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -491.375041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.375041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.753481 (E_RNA) where: Base-Base interactions energy: -369.996 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.024 local terms energy: -122.733931 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -490.010172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.010172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.591280 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -126.544 Base-Backbone interact. energy: -0.156 local terms energy: -129.973737 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -36.247 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: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -610.241949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.241949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.501028 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.002 local terms energy: -163.837978 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -597.922240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.922240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491555 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.041 local terms energy: -169.534441 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.887482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.253860 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.000 local terms energy: -164.383602 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.201 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: 182 Temperature: 1.050000 Total energy: -587.146977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.375091 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.170 local terms energy: -155.723471 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -48.465 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: 182 Temperature: 1.100000 Total energy: -511.432534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.432534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.596579 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -137.963 Base-Backbone interact. energy: -1.079 local terms energy: -151.067680 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -583.088412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.480403 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.174 local terms energy: -153.714785 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -48.982 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: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -526.206467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.583556 (E_RNA) where: Base-Base interactions energy: -388.061 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.766 local terms energy: -137.756855 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -39.423 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: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -495.474584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.474584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.778854 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -130.025 Base-Backbone interact. energy: 0.340 local terms energy: -141.291018 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -460.138491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.138491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318901 (E_RNA) where: Base-Base interactions energy: -338.480 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.068 local terms energy: -125.770674 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 4.180 (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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -504.514240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.514240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.968336 (E_RNA) where: Base-Base interactions energy: -375.205 where: short stacking energy: -140.531 Base-Backbone interact. energy: 0.049 local terms energy: -130.812155 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -604.775058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.057105 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -164.158123 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.210447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.210447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.346160 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.446 local terms energy: -158.470851 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.686301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793650 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.003 local terms energy: -163.187234 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -594.000974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.000974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426540 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.123 local terms energy: -157.958254 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -515.768070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.025667 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -142.011 Base-Backbone interact. energy: 0.996 local terms energy: -125.217253 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -38.152 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -578.428010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.428010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601608 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.005 local terms energy: -142.706534 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -50.787 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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -513.881713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.881713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041393 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -140.720 Base-Backbone interact. energy: -1.262 local terms energy: -129.755874 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -487.618090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.618090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.536805 (E_RNA) where: Base-Base interactions energy: -361.200 where: short stacking energy: -139.016 Base-Backbone interact. energy: 2.365 local terms energy: -132.701946 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -473.497728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.497728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.971060 (E_RNA) where: Base-Base interactions energy: -362.750 where: short stacking energy: -135.546 Base-Backbone interact. energy: 0.147 local terms energy: -116.368219 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -504.743578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.743578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170848 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.023 local terms energy: -121.045927 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -605.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.617479 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.001 local terms energy: -161.587915 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.444 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -607.029068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.219690 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.004 local terms energy: -165.218744 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -595.183950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.183950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487677 (E_RNA) where: Base-Base interactions energy: -440.261 where: short stacking energy: -178.119 Base-Backbone interact. energy: -0.003 local terms energy: -156.785300 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -583.525203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.674774 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.001 local terms energy: -146.591140 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -585.771077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.771077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.364732 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.249 local terms energy: -156.410506 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.498 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -514.505175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.505175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547287 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -149.368 Base-Backbone interact. energy: 0.541 local terms energy: -129.818598 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -507.945280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.945280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892677 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -137.620 Base-Backbone interact. energy: 2.646 local terms energy: -138.866589 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -468.540229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.540229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.691069 (E_RNA) where: Base-Base interactions energy: -332.291 where: short stacking energy: -131.681 Base-Backbone interact. energy: 0.022 local terms energy: -142.423041 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -520.509415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.315440 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -154.858 Base-Backbone interact. energy: 0.996 local terms energy: -132.407073 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -462.781865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.091098 (E_RNA) where: Base-Base interactions energy: -340.915 where: short stacking energy: -128.392 Base-Backbone interact. energy: 1.500 local terms energy: -133.693666 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -612.203436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.203436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.226671 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -176.087 Base-Backbone interact. energy: -0.000 local terms energy: -162.640431 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -607.690591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.690591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821491 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.005 local terms energy: -168.699979 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -591.648709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.102607 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.575 local terms energy: -164.899296 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -592.198671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457939 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.008 local terms energy: -161.894752 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.193 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -579.171301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.171301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397738 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.042 local terms energy: -149.820042 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -524.215360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.215360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.483491 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.195 local terms energy: -139.240940 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -499.584834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.584834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879018 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -130.453 Base-Backbone interact. energy: 0.051 local terms energy: -135.499979 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 4.294 (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: 185 Temperature: 1.250000 Total energy: -560.446495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668909 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.041 local terms energy: -147.074897 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -457.704253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.704253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.857444 (E_RNA) where: Base-Base interactions energy: -334.843 where: short stacking energy: -125.679 Base-Backbone interact. energy: -0.485 local terms energy: -129.653776 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -520.173755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.173755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.670528 (E_RNA) where: Base-Base interactions energy: -388.652 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.061 local terms energy: -131.957682 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -611.044647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.044647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.388610 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.002 local terms energy: -169.804123 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -601.527517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769655 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.000 local terms energy: -165.089329 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.809 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: 186 Temperature: 1.000000 Total energy: -604.024505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.345502 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.002 local terms energy: -172.295995 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -52.875 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -582.310709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.310709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573984 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.001 local terms energy: -150.441053 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -576.794815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.659187 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.004 local terms energy: -154.712808 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -526.733779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.733779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.411405 (E_RNA) where: Base-Base interactions energy: -390.312 where: short stacking energy: -141.480 Base-Backbone interact. energy: 1.081 local terms energy: -138.180214 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -570.432270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734057 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.000 local terms energy: -149.597865 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.101 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -499.071328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.071328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.379607 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -149.171 Base-Backbone interact. energy: 2.775 local terms energy: -139.298325 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 6.308 (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: 186 Temperature: 1.300000 Total energy: -536.764201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.764201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.548460 (E_RNA) where: Base-Base interactions energy: -400.757 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.003 local terms energy: -136.788770 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -473.773947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.169667 (E_RNA) where: Base-Base interactions energy: -348.596 where: short stacking energy: -131.808 Base-Backbone interact. energy: 0.859 local terms energy: -129.432730 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.321828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.529394 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.000 local terms energy: -169.471640 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -603.339254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798142 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.009 local terms energy: -166.838284 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -603.410453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.410453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.743585 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.041 local terms energy: -160.474599 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.699569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.213963 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.001 local terms energy: -148.715739 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.705527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.705527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.369279 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.157 local terms energy: -153.228997 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -563.607286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.607286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.752087 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.003 local terms energy: -137.395280 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.737 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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -528.187217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.187217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.857828 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -147.014 Base-Backbone interact. energy: 0.339 local terms energy: -126.842863 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -564.312172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.312172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619868 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.015 local terms energy: -145.312634 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -478.120534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.120534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.004518 (E_RNA) where: Base-Base interactions energy: -351.220 where: short stacking energy: -119.718 Base-Backbone interact. energy: -0.430 local terms energy: -128.354471 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -541.290613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.290613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.704605 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.040 local terms energy: -137.968792 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -45.969 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -611.623078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.623078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.875713 (E_RNA) where: Base-Base interactions energy: -448.762 where: short stacking energy: -174.635 Base-Backbone interact. energy: -0.000 local terms energy: -163.113268 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -596.915065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.915065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.034402 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.575 local terms energy: -160.398033 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -598.730365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.730365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807045 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.002 local terms energy: -156.366039 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -595.716623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440347 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.001 local terms energy: -160.368802 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -582.729443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.729443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096752 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.218 local terms energy: -162.211263 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -577.963729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.482241 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.001 local terms energy: -142.449075 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -561.146546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491607 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.004 local terms energy: -144.895579 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -527.363559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.363559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.030962 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -142.817 Base-Backbone interact. energy: 5.466 local terms energy: -140.508067 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -41.016 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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -546.298483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802321 (E_RNA) where: Base-Base interactions energy: -405.240 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.300 local terms energy: -141.262235 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -45.977 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: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -484.426158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.426158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.034664 (E_RNA) where: Base-Base interactions energy: -365.337 where: short stacking energy: -140.163 Base-Backbone interact. energy: 4.656 local terms energy: -127.353189 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -608.758793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.758793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.048740 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.005 local terms energy: -163.812780 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.312 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -608.908838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.908838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.058683 (E_RNA) where: Base-Base interactions energy: -449.887 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.004 local terms energy: -159.167774 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -596.100580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.100580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.429179 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.010 local terms energy: -161.152626 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.675 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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -598.911486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.911486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296385 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.001 local terms energy: -161.119483 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.849 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -590.777540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.037835 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.002 local terms energy: -156.701291 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -47.778 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -578.820727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.820727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.065856 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.002 local terms energy: -146.435757 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.359028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.359028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648647 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.017 local terms energy: -143.897851 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.290 (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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -560.106370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.572668 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.041 local terms energy: -141.974935 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -517.844602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.656255 (E_RNA) where: Base-Base interactions energy: -394.966 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.478 local terms energy: -123.212168 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -485.026633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.026633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.532379 (E_RNA) where: Base-Base interactions energy: -350.073 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.026 local terms energy: -137.434050 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -607.774243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.774243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.837473 (E_RNA) where: Base-Base interactions energy: -450.266 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.001 local terms energy: -157.570797 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -604.524021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.524021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.784577 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.001 local terms energy: -171.595951 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -51.263 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -594.609054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859012 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.003 local terms energy: -158.795425 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -592.515040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.515040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746536 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.002 local terms energy: -159.678156 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -590.229257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.229257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455588 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.020 local terms energy: -155.350972 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -51.963 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -579.493664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.493664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789935 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.003 local terms energy: -151.577139 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -47.619 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: 190 Temperature: 1.200000 Total energy: -575.252808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518471 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.013 local terms energy: -154.740607 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -50.612 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -556.877118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.877118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233802 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.158 local terms energy: -145.512484 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -503.841756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.841756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.878640 (E_RNA) where: Base-Base interactions energy: -371.701 where: short stacking energy: -142.209 Base-Backbone interact. energy: 0.431 local terms energy: -133.609104 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -480.682563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160486 (E_RNA) where: Base-Base interactions energy: -353.963 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.861 local terms energy: -128.336595 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -609.714252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.714252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.869695 (E_RNA) where: Base-Base interactions energy: -444.093 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.006 local terms energy: -165.770866 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.291 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -606.773094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.773094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892829 (E_RNA) where: Base-Base interactions energy: -445.952 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.000 local terms energy: -160.940792 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.817 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -603.872138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102594 (E_RNA) where: Base-Base interactions energy: -434.551 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.001 local terms energy: -169.551230 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.190 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -591.505995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.505995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675901 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.007 local terms energy: -165.644072 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -586.960383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.028393 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.074 local terms energy: -159.127234 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -52.325 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -576.853415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.853415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059132 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.165 local terms energy: -149.622393 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.340 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -572.276368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211349 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.003 local terms energy: -147.630798 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.389 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -548.144670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531210 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.593 local terms energy: -148.434821 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -519.356457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.356457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.513804 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.809 local terms energy: -119.674995 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -477.161995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.182518 (E_RNA) where: Base-Base interactions energy: -363.903 where: short stacking energy: -127.867 Base-Backbone interact. energy: -0.580 local terms energy: -115.699710 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -610.465929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.512138 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -167.399091 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -610.276816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.276816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.680293 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.362 local terms energy: -168.822724 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -601.410799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.410799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.646584 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.158 local terms energy: -159.326294 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.535 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -590.937360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.937360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275618 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.001 local terms energy: -150.388585 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.396 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -584.663168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195615 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.004 local terms energy: -152.928994 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -577.713708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975826 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.001 local terms energy: -157.275371 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -47.265 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -564.456044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.456044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728980 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -155.407 Base-Backbone interact. energy: 2.986 local terms energy: -155.600573 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -48.941 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -563.910581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.142964 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.001 local terms energy: -154.388476 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.404 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: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -524.109414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.216391 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -145.620 Base-Backbone interact. energy: 3.263 local terms energy: -135.112319 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.949 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: 192 Temperature: 1.350000 Total energy: -491.794007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.794007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.779843 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -145.512 Base-Backbone interact. energy: 3.530 local terms energy: -120.931423 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -40.124 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: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -601.669730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277709 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.220 local terms energy: -164.785625 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.596373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741702 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.001 local terms energy: -159.246072 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -48.079 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -600.274921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583794 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.606 local terms energy: -158.565851 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -51.529 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -593.146354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306316 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.001 local terms energy: -154.257920 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -578.972461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183879 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.002 local terms energy: -152.028599 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.121 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -574.340391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100733 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -163.602 Base-Backbone interact. energy: 0.134 local terms energy: -154.095508 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -565.978366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.978366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749440 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.003 local terms energy: -146.917990 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -562.357530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730831 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.002 local terms energy: -143.173121 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -48.557 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -492.729505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.729505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.217092 (E_RNA) where: Base-Base interactions energy: -377.123 where: short stacking energy: -142.103 Base-Backbone interact. energy: 1.672 local terms energy: -117.766188 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -499.059303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.059303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.748428 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -136.320 Base-Backbone interact. energy: 1.683 local terms energy: -126.558151 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -607.144923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321818 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.005 local terms energy: -164.991570 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.516 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: 194 Temperature: 0.950000 Total energy: -598.997441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045146 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.251 local terms energy: -159.031866 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -603.415798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.415798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.498328 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.004 local terms energy: -164.116269 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.453 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -590.981457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.981457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104164 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.157 local terms energy: -154.802679 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -585.010376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.010376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097364 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.245 local terms energy: -149.086628 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -47.111 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -572.234430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.234430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.987104 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.010 local terms energy: -145.149407 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -564.172417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283152 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.003 local terms energy: -138.362355 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.822 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -566.648570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.206424 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.001 local terms energy: -149.132168 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -515.079985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.079985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.629949 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.914 local terms energy: -131.520968 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.178 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -485.510929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.510929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.650827 (E_RNA) where: Base-Base interactions energy: -378.504 where: short stacking energy: -137.485 Base-Backbone interact. energy: 5.760 local terms energy: -113.907619 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -607.389699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.389699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677862 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.001 local terms energy: -167.269124 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -608.662717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.662717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874911 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.151 local terms energy: -167.117204 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -52.386 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -587.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491145 (E_RNA) where: Base-Base interactions energy: -432.357 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.000 local terms energy: -155.134237 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -47.627 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -589.736542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.056941 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.002 local terms energy: -158.500410 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -582.660789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843632 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.041 local terms energy: -156.020643 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -569.143152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.143152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779730 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.002 local terms energy: -147.870594 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -566.797837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.797837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135648 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -165.768 Base-Backbone interact. energy: 0.239 local terms energy: -137.519822 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.163 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: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -564.964128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.964128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347322 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.003 local terms energy: -137.221276 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -44.964 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -506.746628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.746628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.118296 (E_RNA) where: Base-Base interactions energy: -383.768 where: short stacking energy: -137.409 Base-Backbone interact. energy: 1.243 local terms energy: -124.593391 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -479.346821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.346821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.572397 (E_RNA) where: Base-Base interactions energy: -355.778 where: short stacking energy: -130.118 Base-Backbone interact. energy: 0.049 local terms energy: -125.843121 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -605.978815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376109 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.001 local terms energy: -168.296567 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -593.979997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216095 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.004 local terms energy: -151.601940 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -585.453590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.453590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.738597 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.122 local terms energy: -154.406677 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -582.427091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455353 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.009 local terms energy: -150.139843 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -581.934258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694346 (E_RNA) where: Base-Base interactions energy: -423.758 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.006 local terms energy: -158.930520 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -576.875380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.949557 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.024 local terms energy: -142.489614 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.132 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: 196 Temperature: 1.200000 Total energy: -571.170557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457117 (E_RNA) where: Base-Base interactions energy: -423.907 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.017 local terms energy: -147.533695 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -559.949983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.949983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.463034 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.003 local terms energy: -139.325042 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.631 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -508.725638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.725638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.467103 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -144.033 Base-Backbone interact. energy: 2.757 local terms energy: -137.655116 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -38.619 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: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -481.387678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.105916 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -137.543 Base-Backbone interact. energy: 1.076 local terms energy: -112.345323 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -606.354316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.354316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.458749 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.110547 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -596.203323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286506 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.252 local terms energy: -162.314001 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -51.146 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -586.801055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.801055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080132 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.025 local terms energy: -153.399287 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -48.535 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -582.190714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616626 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.003 local terms energy: -159.015750 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -580.724168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.148906 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.001 local terms energy: -156.358167 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -580.994980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229168 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.223 local terms energy: -153.080927 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -573.869748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.869748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.303028 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.001 local terms energy: -151.862154 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -50.239 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -519.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.293243 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -140.327 Base-Backbone interact. energy: -1.500 local terms energy: -126.298014 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -39.673 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -558.226892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.226892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439279 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.037 local terms energy: -135.719917 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -49.386 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: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -460.429619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.429619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.994393 (E_RNA) where: Base-Base interactions energy: -355.546 where: short stacking energy: -125.826 Base-Backbone interact. energy: -0.122 local terms energy: -105.325896 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.445952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617787 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.001 local terms energy: -165.976448 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.888 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -598.458920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901050 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.003 local terms energy: -157.709472 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -587.799196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.156354 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.001 local terms energy: -147.350256 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.590 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -585.534247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649477 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.242 local terms energy: -146.329055 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.404 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: 198 Temperature: 1.100000 Total energy: -590.307238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449700 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.001 local terms energy: -152.533505 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -579.519566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.519566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593807 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.003 local terms energy: -149.993871 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -564.265814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.265814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.560073 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.123 local terms energy: -149.581416 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.662 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -529.307951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.307951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.973541 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.195 local terms energy: -129.790469 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -548.530061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.823955 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -152.455 Base-Backbone interact. energy: 0.887 local terms energy: -144.012477 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -45.872 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -434.725538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.725538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.172187 (E_RNA) where: Base-Base interactions energy: -316.329 where: short stacking energy: -113.880 Base-Backbone interact. energy: 0.275 local terms energy: -120.118508 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -607.153665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.661354 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.122 local terms energy: -166.744747 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -51.626 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -602.754257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861538 (E_RNA) where: Base-Base interactions energy: -446.100 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.025 local terms energy: -156.736739 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -588.050115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.050115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.524690 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.006 local terms energy: -154.323381 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -596.269383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.269383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.550561 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.002 local terms energy: -161.303064 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.791 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -574.326822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.326822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668525 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.242 local terms energy: -144.299040 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -577.594581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.635508 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.043 local terms energy: -150.608683 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.557 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -573.394377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490318 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.005 local terms energy: -149.408915 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -553.826986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.826986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.041014 (E_RNA) where: Base-Base interactions energy: -416.871 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.014 local terms energy: -137.156085 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -513.846931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.846931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.165161 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.455 local terms energy: -122.786070 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.267 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -440.855999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.855999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.504708 (E_RNA) where: Base-Base interactions energy: -330.023 where: short stacking energy: -119.077 Base-Backbone interact. energy: 0.446 local terms energy: -113.927832 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -32.773 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -612.145944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.145944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.468132 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.002 local terms energy: -172.856903 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -598.839255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014029 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.003 local terms energy: -161.758570 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.923 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -587.146078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425628 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.011 local terms energy: -148.688384 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -582.854570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942825 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.124 local terms energy: -147.581214 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -583.392084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660102 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.004 local terms energy: -159.424918 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.547 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -565.184121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.184121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.534365 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.001 local terms energy: -145.808728 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -571.920282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.415880 (E_RNA) where: Base-Base interactions energy: -425.164 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.279 local terms energy: -146.972132 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -558.929389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.929389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.000251 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.008 local terms energy: -138.026181 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -44.626 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -510.869199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.869199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.480149 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -140.267 Base-Backbone interact. energy: 3.685 local terms energy: -129.960063 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -39.598 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -448.611711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.611711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.438545 (E_RNA) where: Base-Base interactions energy: -325.826 where: short stacking energy: -115.543 Base-Backbone interact. energy: -0.547 local terms energy: -124.065471 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.014863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.014863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.268404 (E_RNA) where: Base-Base interactions energy: -449.693 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.001 local terms energy: -162.574868 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.984 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -588.373745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601900 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.005 local terms energy: -163.891961 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.449 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -593.147244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.147244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489930 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.283 local terms energy: -163.941755 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -597.397710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689781 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.003 local terms energy: -158.570290 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -587.656928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.757260 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.001 local terms energy: -160.318836 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -47.196 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -579.680958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.680958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009602 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.001 local terms energy: -154.370916 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.962 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -566.220772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.333217 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -155.822 Base-Backbone interact. energy: 0.092 local terms energy: -151.486160 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -50.230 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -521.899415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.899415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.406916 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -144.906 Base-Backbone interact. energy: 1.232 local terms energy: -128.570560 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -39.896 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -547.072842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.072842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404941 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.415 local terms energy: -140.762131 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -49.626 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -423.604364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.604364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.134524 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -115.607 Base-Backbone interact. energy: 6.696 local terms energy: -115.101693 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. 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: -620.521350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.521350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.613689 (E_RNA) where: Base-Base interactions energy: -450.151 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.043 local terms energy: -170.420206 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.051 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: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -597.181698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475710 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.008 local terms energy: -158.861578 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -595.357600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.396996 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.159 local terms energy: -158.489496 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -586.636876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.636876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.358897 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.000 local terms energy: -158.233462 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -591.683924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.499607 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.002 local terms energy: -162.359235 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -51.446 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -577.577221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.954522 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.002 local terms energy: -156.053741 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -518.886587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.886587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.539837 (E_RNA) where: Base-Base interactions energy: -384.171 where: short stacking energy: -143.705 Base-Backbone interact. energy: 4.680 local terms energy: -140.048464 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -39.082 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: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -561.013126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.013126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222185 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.085 local terms energy: -147.532188 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.692 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -551.875733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714651 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.004 local terms energy: -140.190907 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -442.104616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.104616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.666962 (E_RNA) where: Base-Base interactions energy: -324.680 where: short stacking energy: -106.520 Base-Backbone interact. energy: 5.413 local terms energy: -127.399591 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -28.691 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: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -609.835719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.835719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.006877 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -175.651 Base-Backbone interact. energy: -0.003 local terms energy: -166.597189 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -600.727975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.727975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822859 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.006 local terms energy: -159.477938 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -49.951 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -594.759934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.759934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930164 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -152.832030 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -589.213193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454162 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.001 local terms energy: -156.437231 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -575.210001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.210001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365145 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.008 local terms energy: -150.885487 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.527 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -532.749968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.749968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.024562 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -148.401 Base-Backbone interact. energy: 3.605 local terms energy: -130.893114 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -569.673932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.932895 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.001 local terms energy: -160.295843 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -561.862435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.862435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128741 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.286 local terms energy: -152.489107 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -552.295788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.837001 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.023 local terms energy: -135.488417 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -436.456805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.456805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.773087 (E_RNA) where: Base-Base interactions energy: -320.679 where: short stacking energy: -110.993 Base-Backbone interact. energy: 1.807 local terms energy: -118.901599 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -603.813972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.813972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079094 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.002 local terms energy: -164.733026 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -603.644389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.644389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.866282 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.001 local terms energy: -163.985504 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.698 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: 204 Temperature: 1.000000 Total energy: -598.720157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022436 (E_RNA) where: Base-Base interactions energy: -443.366 where: short stacking energy: -177.040 Base-Backbone interact. energy: -0.044 local terms energy: -155.612323 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.793 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -584.560209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.711786 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.240 local terms energy: -153.510319 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -49.588 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -580.915881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.915881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.528570 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -155.040769 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -535.205188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955819 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -154.102 Base-Backbone interact. energy: 4.592 local terms energy: -136.892349 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -571.327505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.824008 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -155.241 Base-Backbone interact. energy: 0.943 local terms energy: -153.394075 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -51.268 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -570.078902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690932 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.046 local terms energy: -150.196167 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -558.940547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.940547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.096391 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.042 local terms energy: -147.278952 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -423.674782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.674782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.927978 (E_RNA) where: Base-Base interactions energy: -323.100 where: short stacking energy: -114.957 Base-Backbone interact. energy: 0.389 local terms energy: -104.216452 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -602.430234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.430234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672480 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.001 local terms energy: -160.918104 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -595.662114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.064737 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.003 local terms energy: -158.738700 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -590.023102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.023102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123557 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.410 local terms energy: -158.546869 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.744 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: 205 Temperature: 1.050000 Total energy: -584.247925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.247925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.484747 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.789 local terms energy: -153.688249 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -48.075 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -581.937405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.937405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383848 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.041 local terms energy: -149.961900 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.196 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -571.101127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.101127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429911 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.006 local terms energy: -142.057713 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -528.637391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.637391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267500 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.092 local terms energy: -135.367804 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -584.709465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.709465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068338 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.003 local terms energy: -155.632528 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -50.522 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -558.845657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.845657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887303 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.001 local terms energy: -134.774427 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -379.442659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.442659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.090795 (E_RNA) where: Base-Base interactions energy: -272.514 where: short stacking energy: -96.334 Base-Backbone interact. energy: -0.007 local terms energy: -121.569688 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 14.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -607.928243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.928243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083008 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.000 local terms energy: -168.304290 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.965 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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -598.300691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.543652 (E_RNA) where: Base-Base interactions energy: -445.938 where: short stacking energy: -174.498 Base-Backbone interact. energy: -0.239 local terms energy: -152.366168 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -48.693 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -599.743261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000006 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.005 local terms energy: -163.878812 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -589.661975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.900218 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.042 local terms energy: -158.057558 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.991 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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -576.787569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.787569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.158872 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.004 local terms energy: -145.596629 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -566.991388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269018 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.002 local terms energy: -150.465799 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.160 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -573.689861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.689861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.861103 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.001 local terms energy: -141.673253 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -496.676830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.676830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.695449 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -135.300 Base-Backbone interact. energy: -1.184 local terms energy: -136.802121 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -549.193704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.193704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.431834 (E_RNA) where: Base-Base interactions energy: -410.701 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.002 local terms energy: -138.728267 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -46.979 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: 206 Temperature: 1.350000 Total energy: -439.143177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.143177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.223556 (E_RNA) where: Base-Base interactions energy: -332.398 where: short stacking energy: -119.643 Base-Backbone interact. energy: 9.389 local terms energy: -122.213618 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -623.001501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.001501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.541253 (E_RNA) where: Base-Base interactions energy: -452.871 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.278 local terms energy: -170.392335 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -601.083515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312686 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.004 local terms energy: -165.425213 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -50.876 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.177822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481124 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.122 local terms energy: -159.414241 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.454 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -580.443602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.660535 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.004 local terms energy: -149.701895 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.462 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -581.979901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.979901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796420 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.001 local terms energy: -157.312175 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -569.513411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.513411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830403 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.412 local terms energy: -151.142848 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.071 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: 207 Temperature: 1.200000 Total energy: -567.946776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.182011 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.001 local terms energy: -149.821422 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -548.078484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.078484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457291 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.002 local terms energy: -137.810502 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -489.894138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.894138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.598695 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -132.873 Base-Backbone interact. energy: 1.919 local terms energy: -132.620593 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -454.620787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.620787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.631243 (E_RNA) where: Base-Base interactions energy: -339.822 where: short stacking energy: -127.986 Base-Backbone interact. energy: 0.053 local terms energy: -121.862307 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -605.918557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.918557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093577 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.042 local terms energy: -164.581826 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -52.430 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -604.278645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.516368 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -178.883 Base-Backbone interact. energy: -0.004 local terms energy: -159.539311 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -598.208389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.452564 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.001 local terms energy: -158.202426 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -589.707242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018449 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.001 local terms energy: -154.514010 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -588.538299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955613 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.042 local terms energy: -153.656266 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -581.310519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.503084 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.014 local terms energy: -149.358664 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -47.774 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -568.657750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.657750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201849 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.280 local terms energy: -147.122094 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -574.176983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.176983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.432565 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.001 local terms energy: -146.516931 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -494.208221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.208221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956534 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -147.182 Base-Backbone interact. energy: 3.367 local terms energy: -107.701521 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -478.038091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.038091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.403726 (E_RNA) where: Base-Base interactions energy: -369.532 where: short stacking energy: -135.354 Base-Backbone interact. energy: 0.339 local terms energy: -116.210503 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 7.366 (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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.269283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.269283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.291399 (E_RNA) where: Base-Base interactions energy: -446.800 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.000 local terms energy: -163.490916 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -604.906004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.906004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.246372 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.002 local terms energy: -164.717182 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -591.039411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.246821 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.280 local terms energy: -153.035001 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -596.038961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.110173 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.280 local terms energy: -153.424974 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -583.189446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365034 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -158.350506 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -578.313509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.673775 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -164.447 Base-Backbone interact. energy: 0.876 local terms energy: -154.109744 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -574.512769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.512769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068884 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.044 local terms energy: -151.745015 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -561.158240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.158240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781745 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.004 local terms energy: -142.335684 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -496.802783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.802783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.550859 (E_RNA) where: Base-Base interactions energy: -357.080 where: short stacking energy: -135.385 Base-Backbone interact. energy: -1.237 local terms energy: -140.233887 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -502.054848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.054848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.715392 (E_RNA) where: Base-Base interactions energy: -367.693 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.549 local terms energy: -134.473259 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -614.670588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.670588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.933022 (E_RNA) where: Base-Base interactions energy: -449.496 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.001 local terms energy: -165.435510 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -50.659 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -597.164249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.164249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401937 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.001 local terms energy: -159.309288 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -596.114524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399294 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.001 local terms energy: -159.219415 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.083 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -583.545528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843164 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.294 local terms energy: -151.490853 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.490 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: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.304054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.580993 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -154.438663 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -576.825843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047308 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -165.853 Base-Backbone interact. energy: 0.386 local terms energy: -150.211917 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -51.238 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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -564.103546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350517 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.004 local terms energy: -145.077639 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.027 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: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -565.172508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.172508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.635381 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.000 local terms energy: -148.878747 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -528.443101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.443101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.160182 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -146.963 Base-Backbone interact. energy: 2.083 local terms energy: -136.434419 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -486.595323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.478671 (E_RNA) where: Base-Base interactions energy: -353.156 where: short stacking energy: -132.677 Base-Backbone interact. energy: 0.490 local terms energy: -135.813070 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -620.776679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.776679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.884751 (E_RNA) where: Base-Base interactions energy: -449.158 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.042 local terms energy: -171.685237 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.299 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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -605.822636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.822636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.366953 (E_RNA) where: Base-Base interactions energy: -435.124 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.002 local terms energy: -171.240237 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.545 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -597.851342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.934013 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.002 local terms energy: -155.918584 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -49.402 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -584.282444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.435301 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.125 local terms energy: -163.721034 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -583.186655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827251 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.005 local terms energy: -153.949880 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -589.123179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421202 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.001 local terms energy: -151.958953 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -52.099 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -577.487810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855437 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.047 local terms energy: -153.196183 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -564.076668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.497481 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.625 local terms energy: -148.784324 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -515.748732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.748732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.910111 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.662 local terms energy: -130.060180 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -38.171 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -494.931628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.931628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.788724 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -133.239 Base-Backbone interact. energy: 0.475 local terms energy: -120.068702 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -608.131253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.131253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724507 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -168.818 Base-Backbone interact. energy: 0.692 local terms energy: -172.750522 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -593.252260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915445 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.007 local terms energy: -162.248019 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.879 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -598.847667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117241 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.002 local terms energy: -159.210921 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -584.114557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.836631 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.046 local terms energy: -151.772188 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -588.058937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.058937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.275461 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.004 local terms energy: -161.140705 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -578.098832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.147867 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.046 local terms energy: -156.166126 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -564.233603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.233603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496064 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.003 local terms energy: -144.351996 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -564.024531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.299138 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.006 local terms energy: -137.842516 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -48.198 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: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -484.546822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.546822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.485362 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -134.853 Base-Backbone interact. energy: 3.242 local terms energy: -132.572391 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -495.514466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.514466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.237786 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.840 local terms energy: -132.273953 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -607.532446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.532446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556305 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.051 local terms energy: -165.638005 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -601.975122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.284844 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.240 local terms energy: -166.585866 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -594.933444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012072 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -161.446732 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -593.609929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808652 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.001 local terms energy: -152.388416 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -587.243711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.757238 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.001 local terms energy: -153.574934 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -565.278210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.645464 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.078 local terms energy: -157.358494 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.211 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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -568.864700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.864700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.412168 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.575 local terms energy: -154.134614 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -567.544893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.544893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902781 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.010 local terms energy: -146.543037 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -492.248154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.248154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.059666 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.621 local terms energy: -134.781054 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -493.948457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.948457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.071770 (E_RNA) where: Base-Base interactions energy: -371.474 where: short stacking energy: -133.299 Base-Backbone interact. energy: 0.895 local terms energy: -125.014947 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -602.928109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184858 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.001 local terms energy: -161.457304 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -612.101979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.101979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.289235 (E_RNA) where: Base-Base interactions energy: -451.615 where: short stacking energy: -175.352 Base-Backbone interact. energy: -0.001 local terms energy: -160.673410 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -599.928313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242265 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.025 local terms energy: -164.422691 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -587.438138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.438138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643179 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.007 local terms energy: -157.479006 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.284 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: 214 Temperature: 1.100000 Total energy: -581.549880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778825 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -154.851032 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -580.558839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826521 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.001 local terms energy: -156.531807 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.891 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -572.834923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412827 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.002 local terms energy: -147.853503 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -562.604326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039306 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.122 local terms energy: -150.987648 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -506.244042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.244042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.543328 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -133.195 Base-Backbone interact. energy: -1.353 local terms energy: -137.909504 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -478.557587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.557587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.330338 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -133.717 Base-Backbone interact. energy: -0.468 local terms energy: -115.257194 where: bonds (distance) C4'-P energy: -6.788 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -613.091100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.091100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.222486 (E_RNA) where: Base-Base interactions energy: -449.104 where: short stacking energy: -177.224 Base-Backbone interact. energy: -0.001 local terms energy: -164.126252 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -603.808949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.808949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336846 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.282 local terms energy: -165.008704 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -52.049 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -605.620945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799041 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.001 local terms energy: -164.555885 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.158 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -594.040089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.588414 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.292 local terms energy: -163.601903 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.636 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -591.266493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.266493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398939 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.002 local terms energy: -154.236082 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -52.204 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -586.008142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.142410 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -164.803 Base-Backbone interact. energy: 0.528 local terms energy: -152.937139 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -581.560271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.560271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681198 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.001 local terms energy: -152.535903 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.782 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: 215 Temperature: 1.250000 Total energy: -561.453206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.453206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845611 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -163.364 Base-Backbone interact. energy: 3.295 local terms energy: -140.585485 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -49.044 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: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -497.726875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.726875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.167648 (E_RNA) where: Base-Base interactions energy: -373.107 where: short stacking energy: -132.781 Base-Backbone interact. energy: 2.588 local terms energy: -128.647806 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -484.521799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.521799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.951990 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -137.459 Base-Backbone interact. energy: 0.052 local terms energy: -126.443487 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -617.810503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.810503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.271624 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.001 local terms energy: -174.576687 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -604.744137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.744137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.883394 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.001 local terms energy: -163.192662 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -52.089 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: 216 Temperature: 1.000000 Total energy: -595.868463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177639 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.003 local terms energy: -161.944584 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.700 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -595.446112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.615819 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.024 local terms energy: -156.682637 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -588.680332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155880 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -163.692 Base-Backbone interact. energy: 0.252 local terms energy: -160.304288 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -50.783 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -572.964999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214826 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.002 local terms energy: -150.265940 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -564.103644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271773 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.001 local terms energy: -147.646900 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.299 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -562.246675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.246675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737403 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.002 local terms energy: -142.745413 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.627 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -502.016522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.016522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.233988 (E_RNA) where: Base-Base interactions energy: -370.886 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.074 local terms energy: -133.438581 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -473.452091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865242 (E_RNA) where: Base-Base interactions energy: -354.196 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.608 local terms energy: -123.061706 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -609.953372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.953372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.390241 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.042 local terms energy: -172.318979 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -608.739828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.739828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.878124 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.001 local terms energy: -164.680807 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -600.144063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406337 (E_RNA) where: Base-Base interactions energy: -441.386 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.158 local terms energy: -159.412668 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -592.824037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953598 (E_RNA) where: Base-Base interactions energy: -443.161 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.000 local terms energy: -149.792471 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -591.490611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709124 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -170.802318 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.089 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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -574.488701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.488701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.789452 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.001 local terms energy: -153.498075 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.340 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -571.367790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434307 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.006 local terms energy: -155.510650 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -558.123759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.123759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267739 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.002 local terms energy: -143.951937 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -46.196 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -496.937918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.937918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.758641 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.974 local terms energy: -129.974145 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -36.506 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: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -481.770613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.770613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.321365 (E_RNA) where: Base-Base interactions energy: -364.648 where: short stacking energy: -131.204 Base-Backbone interact. energy: -0.695 local terms energy: -117.977772 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -606.709740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937240 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.003 local terms energy: -159.887134 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.727 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -600.321638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.473112 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.003 local terms energy: -165.654909 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -593.634830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023243 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.001 local terms energy: -162.158273 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -589.584563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794712 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.004 local terms energy: -166.077747 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -579.185817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334561 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.001 local terms energy: -149.531868 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -47.530 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -579.486790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749389 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.001 local terms energy: -156.586926 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -573.460727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182126 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.001 local terms energy: -152.525092 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -573.092001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209321 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.003 local terms energy: -142.424201 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -51.904 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: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -512.301622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.301622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.951506 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -136.279 Base-Backbone interact. energy: 0.485 local terms energy: -140.033215 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -483.988669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.988669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.622544 (E_RNA) where: Base-Base interactions energy: -366.786 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.025 local terms energy: -123.983998 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.000439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.000439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424454 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.007 local terms energy: -169.190786 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -605.244669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.244669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.371711 (E_RNA) where: Base-Base interactions energy: -448.031 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.001 local terms energy: -157.339683 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -592.904750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116561 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.777244 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -50.793 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -579.615313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776289 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.003 local terms energy: -154.212619 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.665 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -582.530966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.678361 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.002 local terms energy: -156.977726 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -578.183017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.721323 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.004 local terms energy: -140.304756 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -565.399592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.399592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786925 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.019 local terms energy: -153.382788 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -50.094 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: 219 Temperature: 1.250000 Total energy: -547.166979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.166979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.201537 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.161 local terms energy: -137.346467 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -491.541333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.541333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.350673 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -134.878 Base-Backbone interact. energy: 2.372 local terms energy: -119.689043 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -479.729180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.205692 (E_RNA) where: Base-Base interactions energy: -366.881 where: short stacking energy: -139.533 Base-Backbone interact. energy: -0.268 local terms energy: -115.056829 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -603.217124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.217124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.285909 (E_RNA) where: Base-Base interactions energy: -448.084 where: short stacking energy: -171.609 Base-Backbone interact. energy: -0.618 local terms energy: -154.584758 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.948 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -601.836936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.836936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916019 (E_RNA) where: Base-Base interactions energy: -446.314 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.001 local terms energy: -155.601142 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -587.646115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948282 (E_RNA) where: Base-Base interactions energy: -428.595 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.009 local terms energy: -159.344453 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -580.578731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986189 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.009 local terms energy: -154.853430 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -583.874607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101754 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.001 local terms energy: -147.362579 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -49.746 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: 220 Temperature: 1.150000 Total energy: -573.480293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.865927 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -163.887 Base-Backbone interact. energy: 0.111 local terms energy: -156.500443 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -50.670 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -546.413567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.413567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583101 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.160 local terms energy: -132.674342 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -562.990554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.990554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554724 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.005 local terms energy: -144.236345 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -509.039387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.039387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.280296 (E_RNA) where: Base-Base interactions energy: -383.245 where: short stacking energy: -143.618 Base-Backbone interact. energy: 4.081 local terms energy: -131.115711 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 1.241 (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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -482.810148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.810148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.980636 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.648 local terms energy: -126.375019 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -607.701713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.780027 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.000 local terms energy: -165.553098 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -592.866077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981821 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.007 local terms energy: -156.453225 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -591.637837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901984 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.020 local terms energy: -153.135837 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -596.654250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.394966 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.000 local terms energy: -163.567301 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -576.292388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.292388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529685 (E_RNA) where: Base-Base interactions energy: -423.740 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.002 local terms energy: -152.787843 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.773 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: 221 Temperature: 1.150000 Total energy: -574.349357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.349357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951409 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -166.678 Base-Backbone interact. energy: 0.209 local terms energy: -151.713788 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.303 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: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -560.314259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.314259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570350 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.008 local terms energy: -140.698470 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -46.312 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -554.594908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.594908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.928925 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.015 local terms energy: -140.543304 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -512.680826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.680826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.030162 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -140.881 Base-Backbone interact. energy: 1.098 local terms energy: -139.286827 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -513.793656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.793656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959678 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -146.278 Base-Backbone interact. energy: 1.665 local terms energy: -126.283946 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.366 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: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -607.615661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.615661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222199 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.001 local terms energy: -172.491254 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -52.432 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -602.268569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432925 (E_RNA) where: Base-Base interactions energy: -437.625 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.007 local terms energy: -164.801331 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -599.911831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.040992 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.005 local terms energy: -168.632343 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -600.786769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.786769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106096 (E_RNA) where: Base-Base interactions energy: -440.579 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.002 local terms energy: -160.525378 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -576.455213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.455213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891255 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.256 local terms energy: -154.232259 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -574.736786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.736786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818971 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.038 local terms energy: -149.135288 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.082 (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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -554.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499749 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.003 local terms energy: -135.783180 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.072 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: 222 Temperature: 1.250000 Total energy: -546.212056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.212056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899276 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.244 local terms energy: -147.840387 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -46.360 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -499.427341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.427341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.337830 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -133.583 Base-Backbone interact. energy: 1.495 local terms energy: -127.333098 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -485.970955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.970955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.230896 (E_RNA) where: Base-Base interactions energy: -364.945 where: short stacking energy: -133.175 Base-Backbone interact. energy: -2.066 local terms energy: -120.219819 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -607.677538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.677538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.716735 (E_RNA) where: Base-Base interactions energy: -448.111 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.239 local terms energy: -159.366617 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -600.219902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.219902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502227 (E_RNA) where: Base-Base interactions energy: -441.106 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.002 local terms energy: -159.393898 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -598.934550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.934550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121983 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.043 local terms energy: -165.768295 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -52.906 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: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -595.693807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021212 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.001 local terms energy: -165.514591 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.496 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -587.627626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.627626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.832391 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.279 local terms energy: -163.816612 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.792 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -564.081046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.081046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.382274 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.001 local terms energy: -140.278940 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.147 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -565.873939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.873939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425300 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.160 local terms energy: -144.708756 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -556.155696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.366138 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.020 local terms energy: -147.432419 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -520.541045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.541045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941341 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -138.375 Base-Backbone interact. energy: 0.601 local terms energy: -137.705316 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -490.795261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.795261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114294 (E_RNA) where: Base-Base interactions energy: -358.014 where: short stacking energy: -129.677 Base-Backbone interact. energy: 1.195 local terms energy: -136.294469 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 2.319 (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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -611.458884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.458884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.581625 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.002 local terms energy: -169.326925 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -603.924768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438628 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.001 local terms energy: -171.054042 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -50.832 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -605.257258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376050 (E_RNA) where: Base-Base interactions energy: -445.797 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.046 local terms energy: -159.533691 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.274091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.343669 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.047343 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -50.703 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -575.635569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098385 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.001 local terms energy: -156.770790 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.464 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -570.842050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.842050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024959 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.001 local terms energy: -157.950389 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.734 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: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -560.965710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142389 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.072 local terms energy: -147.802388 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -47.011 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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -548.108438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.623381 (E_RNA) where: Base-Base interactions energy: -407.609 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.003 local terms energy: -141.916732 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -515.721918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.721918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.972508 (E_RNA) where: Base-Base interactions energy: -373.061 where: short stacking energy: -136.354 Base-Backbone interact. energy: 0.070 local terms energy: -144.981834 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 2.251 (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: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -496.081349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.081349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244531 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -141.635 Base-Backbone interact. energy: -0.814 local terms energy: -131.559637 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -607.941184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.233370 (E_RNA) where: Base-Base interactions energy: -446.396 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.001 local terms energy: -161.836273 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -51.115 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -605.146970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.146970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.645348 (E_RNA) where: Base-Base interactions energy: -446.613 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.402 local terms energy: -158.630848 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -47.880 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: 225 Temperature: 1.000000 Total energy: -588.035918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.035918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.173825 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.001 local terms energy: -153.700758 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.375 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -593.875759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038678 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.575 local terms energy: -150.087373 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -51.412 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -578.278887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481609 (E_RNA) where: Base-Base interactions energy: -420.476 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.049 local terms energy: -157.956568 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -553.290419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490025 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.304 local terms energy: -138.732968 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -44.868 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -569.058677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470689 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.217 local terms energy: -152.414919 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -551.135486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.135486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937571 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.096 local terms energy: -144.306016 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -496.477427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.477427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.855898 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -135.499 Base-Backbone interact. energy: 0.033 local terms energy: -129.225532 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 6.378 (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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -474.642724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.642724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.371770 (E_RNA) where: Base-Base interactions energy: -350.236 where: short stacking energy: -128.600 Base-Backbone interact. energy: 0.459 local terms energy: -129.217799 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -617.168006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.168006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.283584 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.000 local terms energy: -169.032970 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -591.718152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968941 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.001 local terms energy: -156.890221 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -590.386997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751816 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.041 local terms energy: -153.155613 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -47.983 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -590.499828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682784 (E_RNA) where: Base-Base interactions energy: -433.085 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -157.596666 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -581.981661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148056 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.002 local terms energy: -148.668323 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -558.943461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.943461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773033 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.014 local terms energy: -145.610532 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -554.536034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246466 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.186 local terms energy: -136.666053 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -569.545681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.545681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793535 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.125 local terms energy: -143.645342 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.725 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -495.569193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.569193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.221519 (E_RNA) where: Base-Base interactions energy: -375.680 where: short stacking energy: -132.055 Base-Backbone interact. energy: 0.126 local terms energy: -125.667559 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -500.834003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.834003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261333 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -130.854 Base-Backbone interact. energy: 5.555 local terms energy: -142.723305 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -611.422411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.422411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.637159 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.002 local terms energy: -169.422251 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -591.822729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.919432 (E_RNA) where: Base-Base interactions energy: -440.193 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.002 local terms energy: -151.724779 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.941 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -599.604380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.650064 (E_RNA) where: Base-Base interactions energy: -445.624 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.002 local terms energy: -154.067039 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -589.262507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467113 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.000 local terms energy: -158.994469 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.386 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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -580.955981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.463160 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.005 local terms energy: -160.774038 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -561.754471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169873 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.006 local terms energy: -144.802500 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -552.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748904 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.090 local terms energy: -139.616106 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -560.723289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898538 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.414 local terms energy: -137.236144 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.094 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -489.665096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.393784 (E_RNA) where: Base-Base interactions energy: -360.027 where: short stacking energy: -133.197 Base-Backbone interact. energy: -0.257 local terms energy: -130.109631 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -489.687255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.687255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661956 (E_RNA) where: Base-Base interactions energy: -359.354 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.493 local terms energy: -135.815185 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -604.168993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255311 (E_RNA) where: Base-Base interactions energy: -442.634 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.000 local terms energy: -161.620829 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -604.605167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.605167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.846267 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.001 local terms energy: -165.848758 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -593.321236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.321236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.712982 (E_RNA) where: Base-Base interactions energy: -432.800 where: short stacking energy: -168.307 Base-Backbone interact. energy: 0.997 local terms energy: -161.910375 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -587.704596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828179 (E_RNA) where: Base-Base interactions energy: -436.575 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.003 local terms energy: -151.250793 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -50.284 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -579.717268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964671 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.159 local terms energy: -150.892463 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.195 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -569.389428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799209 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.015 local terms energy: -145.635274 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.894 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -574.653647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768303 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.003 local terms energy: -152.079067 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -45.889 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -564.334935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583809 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.003 local terms energy: -143.001399 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -498.190456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.190456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.226985 (E_RNA) where: Base-Base interactions energy: -372.705 where: short stacking energy: -142.722 Base-Backbone interact. energy: -1.346 local terms energy: -126.176424 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -486.740839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.740839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.503301 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -134.630 Base-Backbone interact. energy: 0.476 local terms energy: -121.637473 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -35.385 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: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.512648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.512648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.699680 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.043 local terms energy: -167.516123 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -597.717887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.717887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157641 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.575 local terms energy: -159.641712 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -599.262774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.352502 (E_RNA) where: Base-Base interactions energy: -438.458 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.007 local terms energy: -160.887561 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.616 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: 229 Temperature: 1.050000 Total energy: -589.364776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.933121 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.294 local terms energy: -163.510975 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.965 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -592.141175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510836 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.003 local terms energy: -164.502682 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -51.268 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -573.237757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608429 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.123 local terms energy: -149.478495 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.226 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -566.028015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.028015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295969 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.009 local terms energy: -149.381857 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.135 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -555.572375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.572375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958547 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.010 local terms energy: -144.482348 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -496.760700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.760700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868520 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.471 local terms energy: -110.909866 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -495.691202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.691202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.355078 (E_RNA) where: Base-Base interactions energy: -379.820 where: short stacking energy: -138.873 Base-Backbone interact. energy: 2.775 local terms energy: -121.789615 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -608.804126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.804126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.106219 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.003 local terms energy: -168.590623 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.249 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: 230 Temperature: 0.950000 Total energy: -604.089223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.310823 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.753981 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.182 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: 230 Temperature: 1.000000 Total energy: -602.192062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.697505 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.122 local terms energy: -165.075569 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -50.480 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -596.248847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410138 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.122 local terms energy: -158.121059 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -586.739044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.739044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026512 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.003 local terms energy: -157.999730 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -586.152915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611263 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.041 local terms energy: -158.752289 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -567.639387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.639387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326421 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.004 local terms energy: -143.694589 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -50.179 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -570.832473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.832473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450855 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.001 local terms energy: -156.186141 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -486.584747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.842086 (E_RNA) where: Base-Base interactions energy: -359.383 where: short stacking energy: -132.108 Base-Backbone interact. energy: -1.014 local terms energy: -128.444526 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -501.267501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.267501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941920 (E_RNA) where: Base-Base interactions energy: -379.170 where: short stacking energy: -142.482 Base-Backbone interact. energy: -1.059 local terms energy: -121.712803 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -606.836631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.221278 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.007 local terms energy: -164.707531 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -606.314759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.551193 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.005 local terms energy: -169.093553 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -601.057387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.381564 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.574 local terms energy: -165.206867 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -600.532321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.532321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807484 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.003 local terms energy: -162.719389 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.026 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -592.335306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163737 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.024 local terms energy: -158.170579 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -575.142191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.355929 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.044 local terms energy: -148.475099 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -49.688 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: 231 Temperature: 1.200000 Total energy: -559.817490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.222513 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.126 local terms energy: -141.074191 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -47.228 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -568.630546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235172 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.226 local terms energy: -151.489233 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -47.493 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -489.298522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.298522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.831110 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -129.490 Base-Backbone interact. energy: 0.274 local terms energy: -117.646699 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -35.686 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: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -481.907088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.315552 (E_RNA) where: Base-Base interactions energy: -360.575 where: short stacking energy: -134.307 Base-Backbone interact. energy: 3.241 local terms energy: -125.981620 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -606.317025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.568279 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.001 local terms energy: -163.623450 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -606.226181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.226181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.444315 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.002 local terms energy: -169.347316 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -599.279728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.279728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.513976 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.002 local terms energy: -159.095659 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.721 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -593.733772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.896475 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.411 local terms energy: -158.802271 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -584.943541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.201922 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.007 local terms energy: -158.216370 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -587.732794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.732794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966045 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.133 local terms energy: -153.903069 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -572.387946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911399 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.005 local terms energy: -144.381078 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -48.917 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -567.466765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670639 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.053 local terms energy: -150.812746 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -488.230516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.230516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389421 (E_RNA) where: Base-Base interactions energy: -365.754 where: short stacking energy: -134.077 Base-Backbone interact. energy: 0.194 local terms energy: -123.829609 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -493.209199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.209199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.095365 (E_RNA) where: Base-Base interactions energy: -364.791 where: short stacking energy: -139.189 Base-Backbone interact. energy: 1.245 local terms energy: -130.548990 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -607.829511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.829511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.274470 (E_RNA) where: Base-Base interactions energy: -439.217 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.001 local terms energy: -169.728728 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -601.980511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176661 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.003 local terms energy: -164.770717 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.905 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -594.279758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372198 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.001 local terms energy: -162.327228 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.441 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.841466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.841466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991411 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.042 local terms energy: -156.409053 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -578.740779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.882820 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.007 local terms energy: -155.720364 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -576.482165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.482165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877623 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -162.731 Base-Backbone interact. energy: 1.072 local terms energy: -146.302867 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.407 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -569.021506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.021506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061829 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.042 local terms energy: -151.205245 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.256 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -555.707664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.154203 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.007 local terms energy: -138.656611 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -504.082533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.082533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.299807 (E_RNA) where: Base-Base interactions energy: -377.588 where: short stacking energy: -140.675 Base-Backbone interact. energy: 1.820 local terms energy: -131.532055 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -470.857832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.857832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.251574 (E_RNA) where: Base-Base interactions energy: -358.087 where: short stacking energy: -136.564 Base-Backbone interact. energy: 2.518 local terms energy: -119.105703 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -608.254856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.254856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.299891 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.575 local terms energy: -168.529287 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -605.899805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063272 (E_RNA) where: Base-Base interactions energy: -441.904 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.004 local terms energy: -164.155087 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -588.860852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189463 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.133 local terms energy: -150.515550 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -48.556 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: 234 Temperature: 1.050000 Total energy: -582.791912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241600 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.002 local terms energy: -155.168165 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -52.542 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: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -583.591853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931432 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.001 local terms energy: -157.868972 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -49.908 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: 234 Temperature: 1.150000 Total energy: -560.573063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.043601 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.001 local terms energy: -140.845478 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -567.573546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.573546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.719498 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.022 local terms energy: -150.486719 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -567.766316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477817 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.004 local terms energy: -148.907002 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -478.201406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.201406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.767434 (E_RNA) where: Base-Base interactions energy: -366.949 where: short stacking energy: -133.195 Base-Backbone interact. energy: 4.577 local terms energy: -119.310376 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -497.853919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.651107 (E_RNA) where: Base-Base interactions energy: -367.401 where: short stacking energy: -135.816 Base-Backbone interact. energy: -1.213 local terms energy: -131.036745 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 1.797 (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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -610.908262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.908262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.062558 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.003 local terms energy: -168.283499 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -598.600169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099474 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.003 local terms energy: -156.076131 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.895 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -590.163605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492224 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.041 local terms energy: -155.172379 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.415 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -586.294244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.294244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493100 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.001 local terms energy: -156.024721 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -592.250282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.250282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630272 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.157 local terms energy: -152.232664 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -51.693 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -580.906313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.906313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144228 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.002 local terms energy: -151.682600 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -49.509 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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -555.367938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.367938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898515 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.005 local terms energy: -144.185945 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -49.595 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -501.284347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.284347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.374830 (E_RNA) where: Base-Base interactions energy: -369.268 where: short stacking energy: -135.301 Base-Backbone interact. energy: 0.106 local terms energy: -134.696873 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -552.205003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.205003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639455 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -156.032 Base-Backbone interact. energy: 0.673 local terms energy: -151.413974 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -493.969056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.969056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.919417 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -137.652 Base-Backbone interact. energy: 1.031 local terms energy: -130.833628 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -607.910071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125959 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -164.181251 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -605.001213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.001213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.410303 (E_RNA) where: Base-Base interactions energy: -447.642 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.000 local terms energy: -157.767826 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -588.585757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.585757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905818 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -166.300 Base-Backbone interact. energy: 0.174 local terms energy: -155.386800 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -48.632 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -596.656244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936973 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.000 local terms energy: -159.740042 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.608 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -594.156798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.413765 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.134 local terms energy: -164.910982 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.868 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -581.874613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132476 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.003 local terms energy: -147.681957 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -556.457971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.457971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.741075 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.048 local terms energy: -139.429890 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -510.143165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.143165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.247338 (E_RNA) where: Base-Base interactions energy: -372.934 where: short stacking energy: -138.785 Base-Backbone interact. energy: 1.013 local terms energy: -139.326836 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -548.259700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132270 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -155.080 Base-Backbone interact. energy: 1.006 local terms energy: -145.606935 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -488.929230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.294200 (E_RNA) where: Base-Base interactions energy: -364.114 where: short stacking energy: -131.816 Base-Backbone interact. energy: 0.769 local terms energy: -125.949050 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -38.872 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -613.449365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.449365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692502 (E_RNA) where: Base-Base interactions energy: -447.849 where: short stacking energy: -178.509 Base-Backbone interact. energy: 0.009 local terms energy: -165.852214 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -589.754606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297604 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.001 local terms energy: -155.187111 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -50.433 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -602.245423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581752 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.124 local terms energy: -166.141977 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -590.718324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962519 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.004 local terms energy: -155.941205 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -589.895788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240161 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.051 local terms energy: -155.417633 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -570.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.046739 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.001 local terms energy: -149.040786 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -570.339484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715908 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.126 local terms energy: -137.362288 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -49.337 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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -566.508799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742435 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.010 local terms energy: -152.386411 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -521.998759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.998759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.852764 (E_RNA) where: Base-Base interactions energy: -392.776 where: short stacking energy: -150.604 Base-Backbone interact. energy: 0.603 local terms energy: -130.679918 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -480.514002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.514002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.597775 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -138.792 Base-Backbone interact. energy: 6.761 local terms energy: -121.050289 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -597.398396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740853 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.038 local terms energy: -159.671402 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -595.213877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.213877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320235 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.001 local terms energy: -160.770170 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.264 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -593.630493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783852 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -157.211672 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -598.201925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403597 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.219 local terms energy: -158.315032 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -573.967176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.009288 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.000 local terms energy: -150.731815 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -572.608407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.693312 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.012 local terms energy: -148.363634 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.216 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -570.390582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549315 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.002 local terms energy: -147.856862 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -569.744398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.744398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378585 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.001 local terms energy: -155.331168 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -504.892342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.034698 (E_RNA) where: Base-Base interactions energy: -371.624 where: short stacking energy: -140.533 Base-Backbone interact. energy: -1.467 local terms energy: -133.945756 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -479.530262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.530262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.176440 (E_RNA) where: Base-Base interactions energy: -364.626 where: short stacking energy: -133.679 Base-Backbone interact. energy: -1.780 local terms energy: -113.770770 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -40.433 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -594.225278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334765 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.078 local terms energy: -161.307372 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.371 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -602.386811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.643269 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.041 local terms energy: -161.977985 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -596.059137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390918 (E_RNA) where: Base-Base interactions energy: -444.735 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.001 local terms energy: -151.654641 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -51.625 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -582.133139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.133139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314948 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.005 local terms energy: -151.051422 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -579.742345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.742345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059998 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.131793 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -574.245795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.582263 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.002 local terms energy: -150.794794 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -47.956 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: 239 Temperature: 1.200000 Total energy: -554.030598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.030598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656256 (E_RNA) where: Base-Base interactions energy: -405.859 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.042 local terms energy: -148.755547 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -572.160719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.560788 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.001 local terms energy: -146.602534 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -47.763 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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -514.670070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.670070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.558334 (E_RNA) where: Base-Base interactions energy: -375.001 where: short stacking energy: -139.342 Base-Backbone interact. energy: 3.283 local terms energy: -145.174582 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -499.020940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.020940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061011 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.227 local terms energy: -122.011780 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 1.040 (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: 240 Temperature: 0.900000 Total energy: -609.760914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.760914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.360398 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.172 local terms energy: -167.624877 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -595.983870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348676 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.019 local terms energy: -156.816549 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.542 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: 240 Temperature: 1.000000 Total energy: -593.702313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.702313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013647 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.001 local terms energy: -157.233199 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -591.336486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.336486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.422571 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.005 local terms energy: -163.949213 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -589.034744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333212 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -156.854050 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.612 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -573.354239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663542 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.002 local terms energy: -159.173947 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -565.308873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.550549 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.002 local terms energy: -140.212802 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.690 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: 240 Temperature: 1.250000 Total energy: -568.874715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.874715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.154254 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.000 local terms energy: -144.547348 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.033 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -500.112542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.112542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.568561 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -140.515 Base-Backbone interact. energy: 8.488 local terms energy: -125.787770 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -36.670 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -488.145526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.944874 (E_RNA) where: Base-Base interactions energy: -359.974 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.079 local terms energy: -128.945287 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -612.922776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.922776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.005406 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.001 local terms energy: -171.406180 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -604.510629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.647530 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.001 local terms energy: -165.053834 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -51.894 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -591.074887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.074887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557449 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.000 local terms energy: -157.748478 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -590.004159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.004159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849314 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.001 local terms energy: -164.175557 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.581 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: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -586.351263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.807067 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.006 local terms energy: -160.580225 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -579.305604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.305604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.799079 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.290 local terms energy: -150.455516 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -570.825704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.825704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363840 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.005 local terms energy: -148.149680 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -561.183347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.183347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457476 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.001 local terms energy: -150.257745 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -493.551426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.551426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.484624 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -130.838 Base-Backbone interact. energy: 2.159 local terms energy: -126.349708 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -482.465318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.465318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.798115 (E_RNA) where: Base-Base interactions energy: -361.822 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.058 local terms energy: -122.918103 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.458119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632499 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -170.649888 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -52.302 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -606.339394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.339394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.482269 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.000 local terms energy: -167.352835 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -51.344 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -607.901933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.901933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.383509 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.004 local terms energy: -167.671789 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.648 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -578.824933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.824933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016034 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.004 local terms energy: -149.403759 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -583.652026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987243 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.002 local terms energy: -150.010770 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -575.071427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362079 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.165 local terms energy: -150.359502 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -573.665193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.665193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816944 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.165 local terms energy: -148.706868 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -561.508733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.651845 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.002 local terms energy: -150.049564 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.266 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -512.945798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.553705 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.899 local terms energy: -133.379228 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -474.902021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.902021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.237055 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -136.574 Base-Backbone interact. energy: 6.900 local terms energy: -115.601358 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -605.567423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.567423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.610942 (E_RNA) where: Base-Base interactions energy: -437.970 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.003 local terms energy: -167.637381 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -597.400845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624298 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.000 local terms energy: -160.635823 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -592.273698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430421 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.004 local terms energy: -157.373881 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.365 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: 243 Temperature: 1.050000 Total energy: -586.369720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.369720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565404 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.041 local terms energy: -152.395991 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -48.644 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -572.578096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631383 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.006 local terms energy: -145.514776 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -586.844899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478620 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.689405 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -573.780206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.975575 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.000 local terms energy: -148.965393 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -558.071488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431287 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.301 local terms energy: -136.219905 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -504.780189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.780189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.464191 (E_RNA) where: Base-Base interactions energy: -376.899 where: short stacking energy: -136.516 Base-Backbone interact. energy: 2.008 local terms energy: -130.573395 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -40.968 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -496.834214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.834214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.080779 (E_RNA) where: Base-Base interactions energy: -376.335 where: short stacking energy: -129.644 Base-Backbone interact. energy: 0.753 local terms energy: -121.498649 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.395 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: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.337921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.348098 (E_RNA) where: Base-Base interactions energy: -445.848 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.001 local terms energy: -159.499137 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -601.422798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663139 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.006 local terms energy: -161.236152 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -49.701 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -583.904892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.904892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.556836 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.123 local terms energy: -156.731912 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.728 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: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -584.899605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108676 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.006 local terms energy: -152.816230 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -579.439022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448663 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.001 local terms energy: -149.933740 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -562.850726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.107266 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.001 local terms energy: -139.980976 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -563.527736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652306 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.000 local terms energy: -147.132487 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -564.880571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091578 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.009 local terms energy: -148.749193 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -48.556 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: 244 Temperature: 1.300000 Total energy: -512.877038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.877038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537071 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -137.011 Base-Backbone interact. energy: -1.189 local terms energy: -145.093859 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.660 (S_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: 244 Temperature: 1.350000 Total energy: -502.735140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.735140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.413413 (E_RNA) where: Base-Base interactions energy: -390.780 where: short stacking energy: -147.006 Base-Backbone interact. energy: 0.362 local terms energy: -114.251927 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -610.917675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.917675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.043728 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.002 local terms energy: -165.398625 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -603.473643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556643 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -175.312 Base-Backbone interact. energy: -0.001 local terms energy: -155.657243 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.684 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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -589.760025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943731 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.004 local terms energy: -150.450028 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -48.246 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -584.054177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383778 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -154.813361 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -593.018372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065127 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.025 local terms energy: -150.245359 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -566.571841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820763 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.001 local terms energy: -146.609913 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -570.039849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260727 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.002 local terms energy: -150.091107 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -561.564716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.564716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.951264 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.123 local terms energy: -149.488789 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -500.995325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.995325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.705295 (E_RNA) where: Base-Base interactions energy: -378.898 where: short stacking energy: -140.510 Base-Backbone interact. energy: -1.442 local terms energy: -121.365620 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -498.955202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.955202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.393476 (E_RNA) where: Base-Base interactions energy: -366.906 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.851 local terms energy: -131.636795 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -37.899 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: 246 Temperature: 0.900000 Total energy: -610.901251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.907317 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.000 local terms energy: -169.415868 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -601.809521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.414866 (E_RNA) where: Base-Base interactions energy: -444.545 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.000 local terms energy: -157.869033 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -49.323 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: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -595.475693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518402 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.085888 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.051 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -594.288937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.288937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740394 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.131 local terms energy: -156.375636 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -578.526603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541519 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.005 local terms energy: -154.586364 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.070 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -577.367330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.758200 (E_RNA) where: Base-Base interactions energy: -425.817 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.005 local terms energy: -151.935878 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.062 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -564.341829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.011691 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.000 local terms energy: -150.346402 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -564.263285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.858059 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.123 local terms energy: -142.084570 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.686 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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -507.085927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.085927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.069411 (E_RNA) where: Base-Base interactions energy: -376.845 where: short stacking energy: -142.578 Base-Backbone interact. energy: -1.135 local terms energy: -130.089434 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -40.108 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -494.291014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.291014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.026902 (E_RNA) where: Base-Base interactions energy: -366.610 where: short stacking energy: -130.826 Base-Backbone interact. energy: 0.902 local terms energy: -129.318704 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -602.763538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860764 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.001 local terms energy: -165.974788 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -599.872296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.872296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998542 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.007 local terms energy: -161.623557 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.464 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -603.851873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014632 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.000 local terms energy: -158.665375 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -582.884880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131686 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.033 local terms energy: -151.148951 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -584.691897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170787 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.009 local terms energy: -160.620808 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -583.904953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.904953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011330 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -162.943 Base-Backbone interact. energy: 0.817 local terms energy: -154.083585 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.138 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: 247 Temperature: 1.200000 Total energy: -569.605384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762980 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.244 local terms energy: -154.778100 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -564.224853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.224853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786057 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.006 local terms energy: -147.493653 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.046 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -506.814304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.814304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.919507 (E_RNA) where: Base-Base interactions energy: -375.673 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.078 local terms energy: -132.168235 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -39.694 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -479.153219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.153219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.813603 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -124.520 Base-Backbone interact. energy: 0.290 local terms energy: -122.656355 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -605.859929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.969738 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.001 local terms energy: -159.256685 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -605.797857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.797857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292530 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.003 local terms energy: -163.871863 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -593.919135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043361 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.122 local terms energy: -153.602875 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -586.417809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550535 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.005 local terms energy: -155.574924 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -595.547275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.547275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636022 (E_RNA) where: Base-Base interactions energy: -434.877 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.002 local terms energy: -161.114787 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -572.165499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.436062 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.001 local terms energy: -155.395474 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.240 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -567.546476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158558 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.002 local terms energy: -144.782047 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -560.590897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.089922 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.000 local terms energy: -148.426077 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -516.742407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.742407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.326797 (E_RNA) where: Base-Base interactions energy: -397.156 where: short stacking energy: -147.273 Base-Backbone interact. energy: 3.959 local terms energy: -124.130021 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -458.949011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.949011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.998979 (E_RNA) where: Base-Base interactions energy: -337.994 where: short stacking energy: -121.829 Base-Backbone interact. energy: -1.755 local terms energy: -121.250534 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -602.949702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.949702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.443752 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.002 local terms energy: -158.572398 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -598.375462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.375462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750030 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.000 local terms energy: -169.846554 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -586.975531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.975531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164418 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -153.808770 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -593.654188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811840 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.042 local terms energy: -154.717947 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.277079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753592 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.002 local terms energy: -150.637509 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.267 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -583.849607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.991770 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.001 local terms energy: -156.277724 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -566.680136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.779949 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.259 local terms energy: -154.445988 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -563.707116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.330038 (E_RNA) where: Base-Base interactions energy: -412.992 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.122 local terms energy: -151.215924 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.258 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -490.731027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.731027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.318274 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -139.393 Base-Backbone interact. energy: 0.004 local terms energy: -109.438346 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -503.372302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.372302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.006198 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.090 local terms energy: -134.062481 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -613.720806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.720806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.882926 (E_RNA) where: Base-Base interactions energy: -450.090 where: short stacking energy: -178.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.791935 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -599.751415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.751415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210512 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.489 local terms energy: -165.632633 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -603.230048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.230048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357292 (E_RNA) where: Base-Base interactions energy: -444.189 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.002 local terms energy: -159.165818 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.190 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: 250 Temperature: 1.050000 Total energy: -584.100051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533191 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.002 local terms energy: -152.154118 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.898 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: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -581.844495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.844495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172880 (E_RNA) where: Base-Base interactions energy: -439.919 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.002 local terms energy: -142.252424 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -573.096989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.639343 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.002 local terms energy: -153.287303 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -579.934343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282194 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.123 local terms energy: -155.206286 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -572.621231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840334 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -164.955 Base-Backbone interact. energy: 0.259 local terms energy: -145.295658 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -50.075 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -497.957254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.957254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.645177 (E_RNA) where: Base-Base interactions energy: -369.873 where: short stacking energy: -133.128 Base-Backbone interact. energy: 0.102 local terms energy: -130.874647 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 2.688 (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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -498.841237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.841237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.321570 (E_RNA) where: Base-Base interactions energy: -371.440 where: short stacking energy: -130.455 Base-Backbone interact. energy: 1.051 local terms energy: -130.932422 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -606.101778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.101778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.280668 (E_RNA) where: Base-Base interactions energy: -444.251 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.007 local terms energy: -162.022449 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -601.588291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.588291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801213 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.001 local terms energy: -165.440442 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -593.526631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342423 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.301 local terms energy: -158.030678 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.292 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: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -577.246722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.246722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.731255 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.004 local terms energy: -152.818543 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -579.284007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381805 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.004 local terms energy: -151.065551 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -48.101 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -576.069775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154357 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.001 local terms energy: -153.577085 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.443 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -564.917048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.917048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.140946 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.043 local terms energy: -137.046960 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -50.795 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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -575.546497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745301 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -162.636 Base-Backbone interact. energy: 3.590 local terms energy: -155.999203 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -491.933876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.933876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504695 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.771 local terms energy: -133.130299 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -486.889297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.889297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.923027 (E_RNA) where: Base-Base interactions energy: -364.234 where: short stacking energy: -132.402 Base-Backbone interact. energy: 1.615 local terms energy: -125.303923 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -611.100565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.100565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.355073 (E_RNA) where: Base-Base interactions energy: -448.436 where: short stacking energy: -175.364 Base-Backbone interact. energy: -0.001 local terms energy: -163.307523 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -600.924165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.179744 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.004 local terms energy: -174.715569 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -597.117450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.221805 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.547 local terms energy: -165.745470 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.524 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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -593.858775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043977 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -175.835 Base-Backbone interact. energy: -0.125 local terms energy: -151.450643 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.185 (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: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -588.336532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.793505 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.003 local terms energy: -161.725777 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -575.852864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.852864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.365658 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.242 local terms energy: -150.441138 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -588.066923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.333578 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.001 local terms energy: -167.179036 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -51.610 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -556.145438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.779807 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.001 local terms energy: -134.694414 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -491.722344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.722344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.417711 (E_RNA) where: Base-Base interactions energy: -361.163 where: short stacking energy: -134.308 Base-Backbone interact. energy: 0.967 local terms energy: -132.221332 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -33.974 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -459.890617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.890617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.207743 (E_RNA) where: Base-Base interactions energy: -349.403 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.230 local terms energy: -112.575474 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -37.241 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -612.121590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.121590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.235066 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.002 local terms energy: -167.339956 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -599.532457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.532457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.691584 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -175.371 Base-Backbone interact. energy: -0.008 local terms energy: -154.663294 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -50.518 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: 253 Temperature: 1.000000 Total energy: -593.709676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.709676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084439 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.001 local terms energy: -162.769987 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -51.123 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -603.893737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.893737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.157117 (E_RNA) where: Base-Base interactions energy: -438.476 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.011 local terms energy: -165.670078 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -582.652456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940988 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.008 local terms energy: -153.148804 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -581.935698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.935698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393614 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.001 local terms energy: -161.817426 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -564.592665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.592665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340515 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.003 local terms energy: -140.907135 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -558.226856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.226856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.582841 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.002 local terms energy: -149.692086 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -466.897926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.897926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.215475 (E_RNA) where: Base-Base interactions energy: -347.178 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.923 local terms energy: -123.114727 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -450.760124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.760124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566050 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -127.492 Base-Backbone interact. energy: 1.197 local terms energy: -97.750715 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -608.581589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687639 (E_RNA) where: Base-Base interactions energy: -448.286 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.001 local terms energy: -160.401058 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -599.018951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.018951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383360 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.043 local terms energy: -163.481432 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -606.511821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.511821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723868 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.000 local terms energy: -166.604302 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.129 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: 254 Temperature: 1.050000 Total energy: -582.168455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.330976 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.043 local terms energy: -153.613193 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -47.469 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -581.567089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.567089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.689489 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.000 local terms energy: -161.871230 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -49.538 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -575.979742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237705 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.001 local terms energy: -154.276938 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -566.696265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.696265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357588 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.003 local terms energy: -152.988113 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.661 (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: 254 Temperature: 1.250000 Total energy: -579.053111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390278 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.027 local terms energy: -158.360446 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -483.947383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.947383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811257 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.184 local terms energy: -124.349543 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -469.072002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.072002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.270440 (E_RNA) where: Base-Base interactions energy: -353.000 where: short stacking energy: -133.010 Base-Backbone interact. energy: 0.063 local terms energy: -117.333483 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -9.138 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -608.817667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.817667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.955160 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.002 local terms energy: -166.288761 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.718887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847855 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.179 local terms energy: -166.535072 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -48.875 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: 255 Temperature: 1.000000 Total energy: -602.202630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.346503 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.004 local terms energy: -163.470175 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.435 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: 255 Temperature: 1.050000 Total energy: -583.973169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059618 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.001 local terms energy: -154.825756 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -579.454851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515733 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.001 local terms energy: -146.948352 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -567.745054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921243 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.046 local terms energy: -140.662785 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -48.963 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: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -553.307734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992564 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -157.846 Base-Backbone interact. energy: 1.033 local terms energy: -155.873676 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -494.906079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.906079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.799265 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.850 local terms energy: -117.557001 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 4.893 (S_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: 255 Temperature: 1.300000 Total energy: -557.498222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857415 (E_RNA) where: Base-Base interactions energy: -416.277 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.012 local terms energy: -141.931742 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -487.647188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.647188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.293511 (E_RNA) where: Base-Base interactions energy: -372.510 where: short stacking energy: -139.447 Base-Backbone interact. energy: 0.122 local terms energy: -117.905128 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -614.073559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.073559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.228835 (E_RNA) where: Base-Base interactions energy: -450.730 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.002 local terms energy: -163.496183 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.495 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -607.988249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.988249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199424 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.004 local terms energy: -170.492663 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -600.091903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251337 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.124 local terms energy: -157.486849 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -51.274 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: 256 Temperature: 1.050000 Total energy: -594.773730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.773730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859023 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.002 local terms energy: -160.835244 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -586.858149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995817 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.001 local terms energy: -158.555076 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -575.299553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.409375 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.481 local terms energy: -150.976050 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -47.126 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -559.818926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.818926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014463 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.021 local terms energy: -151.586879 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -488.696465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.696465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.855297 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.338 local terms energy: -124.413629 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -34.613 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: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -554.093098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.093098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.256973 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.085 local terms energy: -134.560580 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -47.084 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: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -470.668928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.668928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.260691 (E_RNA) where: Base-Base interactions energy: -353.748 where: short stacking energy: -130.048 Base-Backbone interact. energy: -0.268 local terms energy: -119.245452 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.690200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.779828 (E_RNA) where: Base-Base interactions energy: -448.483 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.003 local terms energy: -161.293601 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -603.094695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298165 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.009 local terms energy: -159.420166 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -592.360933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.421730 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.020 local terms energy: -152.004684 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -589.516380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304916 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.005 local terms energy: -162.431967 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.518 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -589.865742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104758 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.009 local terms energy: -156.045341 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.557 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -581.640700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780185 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.002 local terms energy: -162.152213 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -559.209318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607417 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.024 local terms energy: -143.025091 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -563.914046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.914046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.012945 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.598 local terms energy: -145.057184 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -488.290639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.290639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.029462 (E_RNA) where: Base-Base interactions energy: -365.935 where: short stacking energy: -139.160 Base-Backbone interact. energy: 3.010 local terms energy: -130.105212 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 4.739 (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: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -488.698026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.698026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.905016 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -128.294 Base-Backbone interact. energy: -0.570 local terms energy: -129.264020 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -619.757313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.757313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.918565 (E_RNA) where: Base-Base interactions energy: -453.252 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.000 local terms energy: -166.665872 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -600.509269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897607 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.042 local terms energy: -167.958342 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -51.155 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -597.576284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.576284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.771281 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.001 local terms energy: -157.937752 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -50.702 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -593.146855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580878 (E_RNA) where: Base-Base interactions energy: -438.885 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.289 local terms energy: -154.407446 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -586.184328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421690 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.002 local terms energy: -154.841907 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -588.123614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.123614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.333607 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.000 local terms energy: -159.832274 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -575.113958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.113958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.466987 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.002 local terms energy: -151.968872 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.423 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -545.569404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.210862 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.002 local terms energy: -139.498792 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -491.527507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.527507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.767648 (E_RNA) where: Base-Base interactions energy: -371.875 where: short stacking energy: -139.121 Base-Backbone interact. energy: 0.138 local terms energy: -122.030001 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 2.240 (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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -473.197162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.197162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.574755 (E_RNA) where: Base-Base interactions energy: -350.261 where: short stacking energy: -139.746 Base-Backbone interact. energy: 0.225 local terms energy: -124.538464 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -611.728784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.728784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.915697 (E_RNA) where: Base-Base interactions energy: -448.578 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.244 local terms energy: -163.093851 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -49.123 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -600.573381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842862 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.002 local terms energy: -158.761521 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -599.268012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463143 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.156 local terms energy: -163.092570 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.624 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -594.399363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.399363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550971 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -175.788 Base-Backbone interact. energy: -0.290 local terms energy: -149.390583 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -46.689 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -581.448838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765982 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.002 local terms energy: -145.162953 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -569.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411820 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.002 local terms energy: -152.592312 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -579.238338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769353 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.001 local terms energy: -153.869132 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -558.446464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860194 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.510 local terms energy: -145.122381 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.206 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -497.329782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.329782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.914914 (E_RNA) where: Base-Base interactions energy: -363.775 where: short stacking energy: -129.613 Base-Backbone interact. energy: 0.920 local terms energy: -137.258806 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -481.927425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.927425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.602310 (E_RNA) where: Base-Base interactions energy: -363.247 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.063 local terms energy: -123.292533 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -609.500920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.500920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.971193 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.122 local terms energy: -164.235316 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -605.036092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.118792 (E_RNA) where: Base-Base interactions energy: -446.485 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.000 local terms energy: -158.633587 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.224 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: 260 Temperature: 1.000000 Total energy: -590.402642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.402642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.417104 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.001 local terms energy: -157.906945 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.024 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: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -579.193761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.449537 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.027 local terms energy: -159.764905 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -589.320159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903282 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.001 local terms energy: -154.516239 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -49.504 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -569.796640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290230 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.001 local terms energy: -149.653095 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -554.964956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436659 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.004 local terms energy: -152.524536 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -561.086414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.384634 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.001 local terms energy: -139.470762 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.721 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -490.455283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.455283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.927703 (E_RNA) where: Base-Base interactions energy: -367.481 where: short stacking energy: -133.415 Base-Backbone interact. energy: 1.023 local terms energy: -126.469913 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -506.386928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.386928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188574 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -136.635 Base-Backbone interact. energy: 0.138 local terms energy: -140.483036 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -606.309340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.309340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475826 (E_RNA) where: Base-Base interactions energy: -452.241 where: short stacking energy: -177.001 Base-Backbone interact. energy: -0.001 local terms energy: -154.234118 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -604.605163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.605163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.019103 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.122 local terms energy: -165.407498 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -598.196792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.196792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353177 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.000 local terms energy: -160.074516 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -589.935988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.372573 (E_RNA) where: Base-Base interactions energy: -432.256 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.000 local terms energy: -159.926955 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -582.878805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.275936 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.005 local terms energy: -152.368531 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -574.818228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.066134 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.002 local terms energy: -147.318130 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -575.965680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174486 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.319 local terms energy: -143.605394 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -572.390530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594505 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.002 local terms energy: -149.788046 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.686 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -501.651138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.651138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.104273 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -134.837 Base-Backbone interact. energy: 1.525 local terms energy: -132.579108 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -38.595 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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -493.471328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.199077 (E_RNA) where: Base-Base interactions energy: -378.445 where: short stacking energy: -141.084 Base-Backbone interact. energy: 3.988 local terms energy: -120.741427 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -43.245 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: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -608.031779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.031779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.187214 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.001 local terms energy: -164.193317 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -601.441139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.860485 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.000 local terms energy: -169.257425 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -600.872955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004851 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.003 local terms energy: -159.929313 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.613 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: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -592.042861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168492 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.281 local terms energy: -161.498466 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -586.184332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581520 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.001 local terms energy: -165.630064 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -574.341124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.656754 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.002 local terms energy: -147.138235 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.879 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -560.639044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.639044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923098 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.241 local terms energy: -142.241847 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -45.124 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: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -563.403670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852819 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.001 local terms energy: -140.950480 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -496.923438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.923438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.051920 (E_RNA) where: Base-Base interactions energy: -359.105 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.019 local terms energy: -141.003355 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -503.845995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.845995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833815 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -137.213 Base-Backbone interact. energy: 5.101 local terms energy: -138.468167 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.053894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.053894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615186 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.011 local terms energy: -167.968448 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -49.755 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: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -593.561134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801410 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.001 local terms energy: -157.685840 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -48.664 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -589.333684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.333684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500786 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.020 local terms energy: -154.114108 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.723 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: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -585.334279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.334279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737496 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.003 local terms energy: -161.786149 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.656 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: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -580.279751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.279751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728602 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.001 local terms energy: -164.808210 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -556.776991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176885 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.001 local terms energy: -143.282134 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -559.256312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.256312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716019 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.006 local terms energy: -140.369949 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -564.722559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.722559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829614 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.012 local terms energy: -146.122336 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -45.758 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: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -499.997814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.997814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.390729 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -135.753 Base-Backbone interact. energy: 0.926 local terms energy: -131.807951 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -505.011543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.916587 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -142.212 Base-Backbone interact. energy: 5.746 local terms energy: -140.355764 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -613.689665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.689665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.825803 (E_RNA) where: Base-Base interactions energy: -447.174 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.001 local terms energy: -166.651271 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.673 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -599.976272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186054 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -158.261044 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -598.171802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533487 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.076 local terms energy: -166.118492 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -591.168398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.395723 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.156 local terms energy: -166.108703 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -570.021349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.021349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.209921 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.212 local terms energy: -148.382128 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -574.568977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.568977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718534 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.218 local terms energy: -156.822911 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.166 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: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -553.411057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.411057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.677709 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.003 local terms energy: -139.356139 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -564.924533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.924533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349787 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.041 local terms energy: -149.816746 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.060 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -519.725099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.173147 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -139.561 Base-Backbone interact. energy: 2.424 local terms energy: -134.998679 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -497.294901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.294901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.205321 (E_RNA) where: Base-Base interactions energy: -368.232 where: short stacking energy: -138.422 Base-Backbone interact. energy: 1.051 local terms energy: -131.023601 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -604.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.721650 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.003 local terms energy: -160.983527 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.538 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -613.233010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.233010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.275170 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.001 local terms energy: -168.766814 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -586.749584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094833 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.004 local terms energy: -162.055272 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -577.231507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439481 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -150.176933 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.280 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: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -587.475159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.512011 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.001 local terms energy: -155.331027 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.630 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -578.447458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.447458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786032 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.000 local terms energy: -162.353774 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -51.249 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -560.196068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866022 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.241 local terms energy: -145.684330 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.037 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -563.910630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410178 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.010 local terms energy: -136.791475 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -48.444 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -512.332622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.332622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.458376 (E_RNA) where: Base-Base interactions energy: -380.416 where: short stacking energy: -146.008 Base-Backbone interact. energy: 2.635 local terms energy: -135.677393 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -42.867 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: 265 Temperature: 1.350000 Total energy: -482.699785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.699785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.508029 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -124.702 Base-Backbone interact. energy: 0.010 local terms energy: -124.439280 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -610.537651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.537651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.562319 (E_RNA) where: Base-Base interactions energy: -444.273 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.002 local terms energy: -166.287316 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -601.729331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.729331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.060370 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -166.559 Base-Backbone interact. energy: 0.258 local terms energy: -169.176962 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -51.395 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: 266 Temperature: 1.000000 Total energy: -594.525985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.525985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542652 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.008 local terms energy: -158.628371 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -588.786405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917477 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.014 local terms energy: -152.032196 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.253 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -591.447684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721379 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.002 local terms energy: -163.080230 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -575.661070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.661070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822165 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.000 local terms energy: -152.824349 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.272 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -555.958170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.051001 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.004 local terms energy: -140.799289 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -553.900930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.900930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.499007 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.002 local terms energy: -144.362004 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -503.685144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.685144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.164593 (E_RNA) where: Base-Base interactions energy: -374.384 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.525 local terms energy: -130.255888 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -498.473079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.473079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.379673 (E_RNA) where: Base-Base interactions energy: -370.702 where: short stacking energy: -134.346 Base-Backbone interact. energy: 0.824 local terms energy: -129.501578 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -614.918229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.918229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.987968 (E_RNA) where: Base-Base interactions energy: -451.215 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.001 local terms energy: -163.814010 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.219283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.219283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309498 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.002 local terms energy: -170.302763 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -585.204586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720167 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.001 local terms energy: -163.409948 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -589.373496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.428735 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.002 local terms energy: -153.147735 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -568.131077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946902 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.128 local terms energy: -145.857903 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -45.895 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: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -581.562327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920422 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.018 local terms energy: -148.410286 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -559.042564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.042564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.317178 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.299 local terms energy: -134.276601 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -523.897144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.897144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.666876 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -146.900 Base-Backbone interact. energy: 1.651 local terms energy: -133.629812 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -549.727581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931229 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.001 local terms energy: -140.330069 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -49.382 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: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -480.139805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.139805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.642372 (E_RNA) where: Base-Base interactions energy: -369.564 where: short stacking energy: -139.551 Base-Backbone interact. energy: 1.186 local terms energy: -115.263750 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -616.317613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.317613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.410645 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.003 local terms energy: -164.305761 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.977 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: 268 Temperature: 0.950000 Total energy: -602.257949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.257949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332872 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.004 local terms energy: -160.476586 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -587.606830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.606830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882045 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.000 local terms energy: -155.484689 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -582.672123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050485 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -154.161658 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.093 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -577.559967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.873101 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.003 local terms energy: -149.318345 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -575.944112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.944112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598896 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.002 local terms energy: -152.622002 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -573.010493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.138727 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.006 local terms energy: -152.223094 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -50.095 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -522.976076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.976076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447640 (E_RNA) where: Base-Base interactions energy: -387.872 where: short stacking energy: -146.368 Base-Backbone interact. energy: 3.054 local terms energy: -138.630185 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -40.020 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -545.602470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.602470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.273265 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.000 local terms energy: -154.365461 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -471.690755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.690755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.679105 (E_RNA) where: Base-Base interactions energy: -358.796 where: short stacking energy: -134.295 Base-Backbone interact. energy: 0.260 local terms energy: -115.142993 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -610.570271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.570271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771092 (E_RNA) where: Base-Base interactions energy: -447.764 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.004 local terms energy: -163.003093 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.825 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.469644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681703 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.000 local terms energy: -155.471742 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -595.778084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.778084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029885 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.001 local terms energy: -165.883464 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -583.356072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.648193 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.123 local terms energy: -157.657965 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -573.137585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050927 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.001 local terms energy: -158.633735 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -570.505941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190351 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.001 local terms energy: -159.179727 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -566.336993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150167 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.003 local terms energy: -150.907315 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.265 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -559.867771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.867771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521812 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.002 local terms energy: -151.906046 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -508.661548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.661548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280301 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -143.090 Base-Backbone interact. energy: 2.939 local terms energy: -125.692743 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -474.003150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.003150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.618227 (E_RNA) where: Base-Base interactions energy: -352.604 where: short stacking energy: -129.472 Base-Backbone interact. energy: 5.751 local terms energy: -132.764897 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 5.615 (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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -604.846740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.846740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175017 (E_RNA) where: Base-Base interactions energy: -446.478 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.001 local terms energy: -158.696168 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -611.976197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.976197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.283319 (E_RNA) where: Base-Base interactions energy: -445.786 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.587 local terms energy: -165.910675 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -593.055877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202748 (E_RNA) where: Base-Base interactions energy: -439.941 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.019 local terms energy: -153.242098 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -595.718026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780563 (E_RNA) where: Base-Base interactions energy: -443.239 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.001 local terms energy: -152.540201 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.493 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -579.367409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.367409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925551 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -167.878 Base-Backbone interact. energy: 0.952 local terms energy: -146.154908 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -570.433849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690366 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.239 local terms energy: -150.931509 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -561.391326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.391326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.975230 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.041 local terms energy: -147.639350 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -556.030315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489733 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.591 local terms energy: -131.891511 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -507.315363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.581321 (E_RNA) where: Base-Base interactions energy: -371.127 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.023 local terms energy: -137.431707 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -42.320 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -502.245718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.245718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.086066 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -129.719 Base-Backbone interact. energy: 2.176 local terms energy: -140.409471 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -609.841762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.841762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.993189 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.167 local terms energy: -170.997999 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.127 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: 271 Temperature: 0.950000 Total energy: -604.330508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.744850 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.042 local terms energy: -162.402388 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -596.488815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756589 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.001 local terms energy: -163.432968 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -588.600483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.600483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921385 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.001 local terms energy: -162.412227 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -51.674 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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -579.855863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.855863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083172 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.011 local terms energy: -150.547159 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -572.253128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.253128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571657 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.001 local terms energy: -146.022711 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -51.331 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: 271 Temperature: 1.200000 Total energy: -564.859147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.859147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207533 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.001 local terms energy: -140.051129 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -567.013222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.013222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373760 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.020 local terms energy: -141.382245 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -51.452 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: 271 Temperature: 1.300000 Total energy: -516.115531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.115531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.338935 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -135.935 Base-Backbone interact. energy: 0.730 local terms energy: -136.031913 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -42.151 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -486.078042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.078042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.652304 (E_RNA) where: Base-Base interactions energy: -352.430 where: short stacking energy: -135.697 Base-Backbone interact. energy: -0.496 local terms energy: -136.726068 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -605.008826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.077719 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.002 local terms energy: -167.421316 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.736 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: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -604.346309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.346309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732280 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.042 local terms energy: -165.626428 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -591.709767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055291 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.002 local terms energy: -158.705102 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -49.162 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -597.686396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.889075 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.360 local terms energy: -160.325791 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.396 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -585.056234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.056234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609790 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.007 local terms energy: -147.308860 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -581.267098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.267098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414805 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.010 local terms energy: -152.584611 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -565.174641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733105 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.005 local terms energy: -150.474945 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -556.605343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.605343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418235 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.026 local terms energy: -141.879517 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -47.252 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: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -502.537757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.234237 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -139.030 Base-Backbone interact. energy: 1.146 local terms energy: -124.399390 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -39.792 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: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -486.490689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.490689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.184955 (E_RNA) where: Base-Base interactions energy: -363.314 where: short stacking energy: -122.743 Base-Backbone interact. energy: 0.766 local terms energy: -124.636181 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -33.448 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -613.250179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.250179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.456971 (E_RNA) where: Base-Base interactions energy: -451.157 where: short stacking energy: -177.568 Base-Backbone interact. energy: -0.000 local terms energy: -162.299923 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -600.945825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087216 (E_RNA) where: Base-Base interactions energy: -440.446 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.003 local terms energy: -160.638964 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -47.307 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -591.286133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483033 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.001 local terms energy: -157.062832 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.892 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -594.906421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029144 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.124 local terms energy: -156.239200 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -587.333893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.333893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.558518 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.001 local terms energy: -160.606593 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -577.216512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421964 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.000 local terms energy: -154.760964 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -52.450 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: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -569.013147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.013147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.509959 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.159 local terms energy: -146.207711 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -46.951 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -564.108233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319198 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.004 local terms energy: -132.396642 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -48.673 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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -512.382209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.382209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.206127 (E_RNA) where: Base-Base interactions energy: -381.117 where: short stacking energy: -141.576 Base-Backbone interact. energy: 0.908 local terms energy: -132.997517 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -503.378868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.378868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.477340 (E_RNA) where: Base-Base interactions energy: -372.406 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.688 local terms energy: -131.383648 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -38.498 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -606.797477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.797477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188611 (E_RNA) where: Base-Base interactions energy: -446.793 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.003 local terms energy: -160.754469 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.391 (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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -598.478124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.478124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866361 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.144 local terms energy: -159.626534 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.835 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -600.600078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644736 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.001 local terms energy: -158.565630 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -588.538927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756730 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.293 local terms energy: -157.984256 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -51.177 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: 274 Temperature: 1.100000 Total energy: -584.907007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189713 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.046 local terms energy: -153.952657 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -586.921258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.921258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078206 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.001 local terms energy: -153.222629 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -48.134 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -576.181689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880390 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.004 local terms energy: -156.332251 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -565.013819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.013819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424436 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.034 local terms energy: -139.791687 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -47.614 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -503.526523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.526523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763541 (E_RNA) where: Base-Base interactions energy: -379.031 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.789 local terms energy: -123.944212 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -496.573968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.573968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.221016 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -143.072 Base-Backbone interact. energy: 0.138 local terms energy: -123.794483 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -37.561 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -612.345718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.345718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.474832 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.298 local terms energy: -171.751114 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -51.591 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -603.570532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.570532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.666673 (E_RNA) where: Base-Base interactions energy: -441.691 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.002 local terms energy: -161.973679 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -52.232 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -600.742045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.742045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908363 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.010 local terms energy: -162.856237 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -587.730112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202263 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.006 local terms energy: -146.715412 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -590.588066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874675 (E_RNA) where: Base-Base interactions energy: -435.085 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.000 local terms energy: -155.789139 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -575.689375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840614 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.016 local terms energy: -150.334104 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.464 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -573.719489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795494 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.001 local terms energy: -138.469533 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.361 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -549.938304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250813 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.002 local terms energy: -140.008697 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -489.922397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.922397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074754 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -138.716 Base-Backbone interact. energy: -1.805 local terms energy: -113.694710 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -504.013543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.013543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.838915 (E_RNA) where: Base-Base interactions energy: -370.825 where: short stacking energy: -141.754 Base-Backbone interact. energy: 2.871 local terms energy: -136.884730 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -41.304 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -608.806498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.185042 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.005 local terms energy: -166.627387 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -607.075549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.075549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.522986 (E_RNA) where: Base-Base interactions energy: -454.416 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.001 local terms energy: -153.105739 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -51.877 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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -595.402268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.402268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.775214 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.001 local terms energy: -157.303696 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.817 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -597.671034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.671034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817275 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.002 local terms energy: -163.062613 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.050 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -581.328785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773216 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.042 local terms energy: -147.742963 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -49.209 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -571.577075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.777836 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -163.751 Base-Backbone interact. energy: 0.607 local terms energy: -147.401607 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.579 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: 276 Temperature: 1.200000 Total energy: -564.501319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.501319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.565249 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -165.487 Base-Backbone interact. energy: 0.113 local terms energy: -129.493575 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -569.689529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842042 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.002 local terms energy: -137.346125 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -513.109927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.109927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666468 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -138.235 Base-Backbone interact. energy: -0.344 local terms energy: -131.415224 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -39.504 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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -491.202396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.202396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.747752 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -147.493 Base-Backbone interact. energy: 5.067 local terms energy: -110.915837 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -36.776 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -611.957032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.957032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075871 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -174.130 Base-Backbone interact. energy: -0.157 local terms energy: -164.320408 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -600.780315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.780315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919964 (E_RNA) where: Base-Base interactions energy: -439.026 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.041 local terms energy: -161.853297 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.643 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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -608.144896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.232613 (E_RNA) where: Base-Base interactions energy: -450.185 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.123 local terms energy: -157.924515 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -588.791842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.791842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721888 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.001 local terms energy: -159.651552 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.699 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -573.565065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.565065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838195 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.211 local terms energy: -151.736351 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -579.452445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.452445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616200 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.003 local terms energy: -150.318798 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -566.749486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.749486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940288 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.018 local terms energy: -149.631266 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -558.330373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.094312 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.001 local terms energy: -141.242991 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -515.097561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.097561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.489240 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -138.907 Base-Backbone interact. energy: -0.829 local terms energy: -132.750164 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -40.652 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: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -495.071392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.071392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.216740 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -139.833 Base-Backbone interact. energy: 1.773 local terms energy: -125.420751 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.300855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.300855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432434 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.001 local terms energy: -164.428913 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -612.932120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.932120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.155665 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.001 local terms energy: -173.988076 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -593.780201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023466 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.043 local terms energy: -160.900974 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -591.518854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.813394 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.000 local terms energy: -158.733248 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -47.222 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -589.258458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474815 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.005 local terms energy: -145.955814 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -564.752879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.752879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141975 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -143.350398 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -567.201126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.201126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616132 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.005 local terms energy: -145.125575 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -49.408 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -546.928138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.928138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.501779 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.126 local terms energy: -132.741383 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.521 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: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -496.401440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.401440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.382522 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -136.635 Base-Backbone interact. energy: 4.484 local terms energy: -130.628544 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -34.530 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: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -485.890745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.890745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.545737 (E_RNA) where: Base-Base interactions energy: -366.039 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.689 local terms energy: -120.817313 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -609.313215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.313215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358503 (E_RNA) where: Base-Base interactions energy: -446.862 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.001 local terms energy: -162.495697 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -605.647210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.647210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.978159 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.575 local terms energy: -163.004279 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.180 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -596.759138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.759138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142505 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.001 local terms energy: -162.052784 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -592.864172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.057520 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.685509 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -594.091928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205766 (E_RNA) where: Base-Base interactions energy: -442.332 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.001 local terms energy: -151.872744 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -566.745777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.815288 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.606 local terms energy: -151.269344 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -47.791 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -553.718826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.718826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.941733 (E_RNA) where: Base-Base interactions energy: -413.391 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.001 local terms energy: -141.548941 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -550.927206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.477688 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.002 local terms energy: -138.133961 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -479.957232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.957232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.338940 (E_RNA) where: Base-Base interactions energy: -352.943 where: short stacking energy: -128.052 Base-Backbone interact. energy: 0.458 local terms energy: -128.854564 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 1.382 (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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -501.361977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.361977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.031898 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -140.410 Base-Backbone interact. energy: 0.212 local terms energy: -123.719661 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.433993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916902 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.002 local terms energy: -161.187858 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -596.813931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.026046 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.002 local terms energy: -159.949501 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.727 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: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -600.164151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.164151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207964 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.002 local terms energy: -157.866896 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -580.508978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.508978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.113725 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.001 local terms energy: -145.078564 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -585.932818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135390 (E_RNA) where: Base-Base interactions energy: -435.010 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.007 local terms energy: -151.118762 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.174 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -583.389437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.389437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563824 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.001 local terms energy: -163.423587 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.479 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -566.214049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072310 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.003 local terms energy: -142.993210 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -546.217207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.217207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650723 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.291 local terms energy: -144.764538 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -496.629317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.629317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.491197 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -139.109 Base-Backbone interact. energy: 1.657 local terms energy: -132.235753 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -481.997968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.997968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.711746 (E_RNA) where: Base-Base interactions energy: -360.810 where: short stacking energy: -136.393 Base-Backbone interact. energy: 2.439 local terms energy: -126.340870 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -614.139184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.139184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.286589 (E_RNA) where: Base-Base interactions energy: -452.023 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.002 local terms energy: -162.261476 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.491 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -595.794511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295100 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.012 local terms energy: -162.996866 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -49.611 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -597.430568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.430568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015435 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.008 local terms energy: -156.898116 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -594.196953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544660 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.048 local terms energy: -160.269164 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -582.824740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140522 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.283 local terms energy: -147.638347 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -578.135729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.135729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455886 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.006 local terms energy: -154.291113 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -571.220624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.220624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346625 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.001 local terms energy: -148.117144 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -521.764203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.764203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.518606 (E_RNA) where: Base-Base interactions energy: -380.128 where: short stacking energy: -138.221 Base-Backbone interact. energy: 0.386 local terms energy: -142.776669 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -540.621440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.621440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.922096 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.007 local terms energy: -118.702586 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -486.600669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.212228 (E_RNA) where: Base-Base interactions energy: -359.978 where: short stacking energy: -129.999 Base-Backbone interact. energy: 0.190 local terms energy: -128.424448 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -602.476200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.631826 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.004 local terms energy: -158.214192 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.970 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: 282 Temperature: 0.950000 Total energy: -605.174658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.174658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657663 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.004 local terms energy: -161.517366 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.176 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: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -589.995606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.881851 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.001 local terms energy: -159.427017 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -592.114150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.114150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352351 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.281 local terms energy: -159.601821 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.193 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: 282 Temperature: 1.100000 Total energy: -588.620521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.809356 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.138 local terms energy: -150.275861 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -578.769046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227220 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.003 local terms energy: -157.475267 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -576.343594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423711 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.000 local terms energy: -151.073941 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -510.677527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.677527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.902236 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -135.250 Base-Backbone interact. energy: 3.968 local terms energy: -140.858248 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -560.051359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.051359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.458931 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.002 local terms energy: -142.652387 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -476.523516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.523516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.068880 (E_RNA) where: Base-Base interactions energy: -358.278 where: short stacking energy: -129.094 Base-Backbone interact. energy: 3.270 local terms energy: -124.061250 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 2.545 (S_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: 283 Temperature: 0.900000 Total energy: -611.374044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.374044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.478524 (E_RNA) where: Base-Base interactions energy: -449.136 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.001 local terms energy: -162.993352 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.144639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.144639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436460 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.004 local terms energy: -161.947443 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -594.414393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.414393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597866 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -166.192 Base-Backbone interact. energy: 0.358 local terms energy: -162.248179 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -577.908770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112660 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.002 local terms energy: -146.863772 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -577.488305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.745883 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.011 local terms energy: -148.976146 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.451 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.182220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648585 (E_RNA) where: Base-Base interactions energy: -421.808 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.128 local terms energy: -160.962936 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -574.364561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.731381 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.159 local terms energy: -151.916623 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -45.490 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -563.948670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191593 (E_RNA) where: Base-Base interactions energy: -402.183 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.010 local terms energy: -161.998595 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -47.849 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -503.378351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.378351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.909023 (E_RNA) where: Base-Base interactions energy: -382.259 where: short stacking energy: -138.180 Base-Backbone interact. energy: 0.240 local terms energy: -121.889259 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -475.537118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.537118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.796786 (E_RNA) where: Base-Base interactions energy: -366.151 where: short stacking energy: -137.255 Base-Backbone interact. energy: 3.292 local terms energy: -114.937403 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -606.232732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.365614 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.413 local terms energy: -162.330461 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.945 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: 284 Temperature: 0.950000 Total energy: -601.507205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672163 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.001 local terms energy: -165.545938 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.533544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.533544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593551 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.003 local terms energy: -156.595869 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -583.901748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.901748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595337 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.002 local terms energy: -156.845590 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.054 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: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -576.972778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398565 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.011 local terms energy: -150.494086 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -573.066099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.066099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205664 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.407 local terms energy: -148.818019 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -573.206914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283437 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.635 local terms energy: -150.735994 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.963 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -570.175290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.175290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722813 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.000 local terms energy: -144.441482 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.592 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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -493.406700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.406700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.988715 (E_RNA) where: Base-Base interactions energy: -356.471 where: short stacking energy: -135.911 Base-Backbone interact. energy: -0.139 local terms energy: -138.378552 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -486.571220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.571220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.310863 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.821 local terms energy: -103.466526 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -608.182472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.182472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.329645 (E_RNA) where: Base-Base interactions energy: -452.868 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.042 local terms energy: -155.419088 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -607.571345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783884 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.001 local terms energy: -162.186010 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -604.551003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.551003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920794 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.005 local terms energy: -166.890947 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -592.376342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449300 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.421507 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.512 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -575.569406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.569406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924527 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.001 local terms energy: -148.179538 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -46.758 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -568.540812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.758214 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.004 local terms energy: -151.641454 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.820 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -566.699429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.699429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989368 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.001 local terms energy: -144.114357 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -48.004 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -486.702984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.702984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.614986 (E_RNA) where: Base-Base interactions energy: -362.315 where: short stacking energy: -134.498 Base-Backbone interact. energy: -0.267 local terms energy: -126.032795 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -556.628222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963299 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.291 local terms energy: -145.552053 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -45.649 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -499.936335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.936335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.046053 (E_RNA) where: Base-Base interactions energy: -364.227 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.333 local terms energy: -136.486057 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.769651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.769651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899463 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.003 local terms energy: -167.210855 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -52.947 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: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -593.932538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.932538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101801 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.003 local terms energy: -152.456065 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.141 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: 286 Temperature: 1.000000 Total energy: -603.674718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.925647 (E_RNA) where: Base-Base interactions energy: -442.798 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.000 local terms energy: -161.300857 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -586.372934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728859 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.170 local terms energy: -155.241219 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -48.999 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -578.649531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230598 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.002 local terms energy: -148.127607 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -571.834053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.834053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340051 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.013 local terms energy: -151.945916 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -561.190783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.190783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.474695 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.569 local terms energy: -141.392512 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -45.940 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -482.557153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.557153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.531113 (E_RNA) where: Base-Base interactions energy: -351.154 where: short stacking energy: -133.107 Base-Backbone interact. energy: 0.046 local terms energy: -134.422716 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -545.939565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.939565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102862 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.010 local terms energy: -140.968454 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -49.527 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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -500.052582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.052582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.882409 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.514 local terms energy: -118.805176 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -612.000412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.000412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.437235 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.001 local terms energy: -170.253634 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -598.239153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.416952 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.001 local terms energy: -157.294234 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -599.731991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.731991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927548 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.003 local terms energy: -160.142036 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -602.452252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.452252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649342 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.001 local terms energy: -163.994789 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -49.616 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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -591.292270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.292270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510623 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -168.273 Base-Backbone interact. energy: 0.108 local terms energy: -155.980901 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.478 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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -577.855067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.545481 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.001 local terms energy: -157.747816 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -580.429634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596371 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -155.532848 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -559.044547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312736 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.009 local terms energy: -134.748561 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -48.293 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -482.270962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.270962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.363108 (E_RNA) where: Base-Base interactions energy: -343.619 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.013 local terms energy: -142.730462 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -492.604559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.604559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.204263 (E_RNA) where: Base-Base interactions energy: -373.985 where: short stacking energy: -141.308 Base-Backbone interact. energy: 0.706 local terms energy: -119.925047 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -37.791 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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -610.845343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.845343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.021607 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.000 local terms energy: -171.202188 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -51.271 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -607.458835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753759 (E_RNA) where: Base-Base interactions energy: -449.298 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.001 local terms energy: -158.455191 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.824 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -597.487452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.487452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554255 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.684 local terms energy: -160.836234 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.668 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -589.949261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.949261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217652 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.001 local terms energy: -161.499195 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -570.801142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186809 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.021 local terms energy: -146.503054 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.363 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: 288 Temperature: 1.150000 Total energy: -581.927869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.927869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188196 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.006 local terms energy: -155.858524 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -578.550265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.550265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.710146 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.002 local terms energy: -152.267826 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -551.243837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.243837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.501779 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.006 local terms energy: -132.519451 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -494.422273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.422273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.884676 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.771 local terms energy: -126.827428 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -36.017 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -466.057634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.057634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.715328 (E_RNA) where: Base-Base interactions energy: -358.090 where: short stacking energy: -132.689 Base-Backbone interact. energy: 0.759 local terms energy: -110.384887 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -604.032396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.398361 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.000 local terms energy: -166.565725 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -607.785698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.785698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.855208 (E_RNA) where: Base-Base interactions energy: -439.523 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.279 local terms energy: -168.053238 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.665 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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -594.351583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.351583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530397 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.000 local terms energy: -158.319341 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -590.692098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.692098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016273 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.014 local terms energy: -159.267772 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -574.073263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299497 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -163.018 Base-Backbone interact. energy: 0.341 local terms energy: -152.708357 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -575.990096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369406 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.293 local terms energy: -146.143106 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -575.212773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578164 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.000 local terms energy: -156.500967 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -543.559672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.559672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081790 (E_RNA) where: Base-Base interactions energy: -399.126 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.008 local terms energy: -145.000584 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -498.155692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.155692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.707603 (E_RNA) where: Base-Base interactions energy: -375.933 where: short stacking energy: -129.343 Base-Backbone interact. energy: 0.820 local terms energy: -123.594823 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -455.883314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.883314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.866082 (E_RNA) where: Base-Base interactions energy: -338.377 where: short stacking energy: -122.373 Base-Backbone interact. energy: -0.644 local terms energy: -120.845289 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 3.983 (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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -611.472126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.472126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.574126 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.042 local terms energy: -167.131889 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -599.649798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.727671 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.496975 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -51.986 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: 290 Temperature: 1.000000 Total energy: -593.240373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.240373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603748 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.003 local terms energy: -159.168332 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.239 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -579.702630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062938 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.010 local terms energy: -156.420483 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -582.716680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.981753 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.244 local terms energy: -159.922640 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -565.504801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683359 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.002 local terms energy: -146.136567 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.179 (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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -565.761598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.761598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162491 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.001 local terms energy: -142.990343 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -560.036577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179625 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.160 local terms energy: -144.341906 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -47.604 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: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -499.809992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.809992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.204053 (E_RNA) where: Base-Base interactions energy: -375.226 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.810 local terms energy: -124.168964 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -37.641 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -449.497144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.497144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.624492 (E_RNA) where: Base-Base interactions energy: -332.483 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.087 local terms energy: -124.054566 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 7.127 (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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.893184 (E_RNA) where: Base-Base interactions energy: -447.978 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.014 local terms energy: -164.901436 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -607.697658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.012926 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.001 local terms energy: -164.480930 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.854 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: 291 Temperature: 1.000000 Total energy: -592.687700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863289 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.001 local terms energy: -160.700128 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -591.903784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.903784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.014442 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.001 local terms energy: -161.237934 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -50.351 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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -574.245589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747353 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.001 local terms energy: -147.861518 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -570.593179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738934 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.020 local terms energy: -142.288050 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -577.125190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.454890 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.003 local terms energy: -149.800953 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.330 (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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -561.668850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114375 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -157.987 Base-Backbone interact. energy: 0.362 local terms energy: -147.516439 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -50.509 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -486.495277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.495277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.949274 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -122.406 Base-Backbone interact. energy: -0.443 local terms energy: -118.851456 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.613 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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -451.152540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.152540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.024331 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -132.340 Base-Backbone interact. energy: 1.337 local terms energy: -119.700979 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -602.416716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.583937 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.333 local terms energy: -165.978923 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -597.688112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.688112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.180139 (E_RNA) where: Base-Base interactions energy: -441.451 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.221 local terms energy: -156.508210 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -591.488096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.488096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.057475 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.063 local terms energy: -164.227155 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -50.346 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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -585.019876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374655 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.000 local terms energy: -155.799769 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.506 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -578.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357892 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.011 local terms energy: -153.907709 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -46.918 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -569.491416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842708 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.123 local terms energy: -142.059763 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -562.603025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032285 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.132 local terms energy: -146.126936 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -551.831553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.831553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354653 (E_RNA) where: Base-Base interactions energy: -409.034 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.023 local terms energy: -143.297433 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -48.480 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -495.753675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.753675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.831387 (E_RNA) where: Base-Base interactions energy: -366.656 where: short stacking energy: -137.710 Base-Backbone interact. energy: 1.896 local terms energy: -132.072052 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -464.136552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.136552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.453505 (E_RNA) where: Base-Base interactions energy: -338.610 where: short stacking energy: -122.675 Base-Backbone interact. energy: 0.873 local terms energy: -131.716949 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 5.317 (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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -601.889342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.889342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034493 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.002 local terms energy: -163.665899 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.864 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -598.388880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.388880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496698 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.001 local terms energy: -154.874559 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -47.899 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: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -596.521679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.521679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704255 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -168.641 Base-Backbone interact. energy: 0.941 local terms energy: -159.400340 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -593.412726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.683347 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.001 local terms energy: -161.854850 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -567.166237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.166237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456496 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.001 local terms energy: -142.602905 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.857 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: 293 Temperature: 1.150000 Total energy: -567.054732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.257681 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.001 local terms energy: -150.102220 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -46.560 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -569.398137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.398137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.586550 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -142.022778 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -554.668300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.668300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.191344 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.025 local terms energy: -145.603812 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -496.939448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.939448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128429 (E_RNA) where: Base-Base interactions energy: -372.619 where: short stacking energy: -132.907 Base-Backbone interact. energy: 5.682 local terms energy: -133.368795 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -452.462409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.462409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.849088 (E_RNA) where: Base-Base interactions energy: -330.054 where: short stacking energy: -126.848 Base-Backbone interact. energy: -0.476 local terms energy: -124.319332 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -606.511256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.511256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558213 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.002 local terms energy: -166.259772 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -596.632665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.066036 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.001 local terms energy: -156.121816 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.209 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -594.101861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601390 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.217 local terms energy: -162.628448 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.777 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -581.902967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.327934 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.004 local terms energy: -154.931143 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -582.365403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583925 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.001 local terms energy: -159.601060 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.548 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: 294 Temperature: 1.150000 Total energy: -563.293492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880902 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.166 local terms energy: -143.858591 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -49.973 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -564.407784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793977 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.002 local terms energy: -142.322256 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -561.677965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.896312 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.002 local terms energy: -147.712988 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -510.522886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.917138 (E_RNA) where: Base-Base interactions energy: -389.084 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.236 local terms energy: -122.057028 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -454.191250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.191250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.019792 (E_RNA) where: Base-Base interactions energy: -338.304 where: short stacking energy: -132.703 Base-Backbone interact. energy: 1.945 local terms energy: -120.660628 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -614.076427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.076427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.150718 (E_RNA) where: Base-Base interactions energy: -445.917 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.000 local terms energy: -169.747918 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -603.440866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.440866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886242 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.517292 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -599.530209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.767168 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.041 local terms energy: -159.512806 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -574.167373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673545 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.001 local terms energy: -161.601655 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -46.152 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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -579.512999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036011 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.005 local terms energy: -151.615593 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -46.104 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -579.798603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945531 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.004 local terms energy: -154.683133 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.170 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -574.931843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362531 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.045 local terms energy: -149.527512 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -50.214 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -558.032327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.032327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.606665 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.006 local terms energy: -136.309750 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -502.240567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.240567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.473987 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -136.487 Base-Backbone interact. energy: 1.138 local terms energy: -141.014989 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -438.416175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.416175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.861381 (E_RNA) where: Base-Base interactions energy: -326.943 where: short stacking energy: -123.718 Base-Backbone interact. energy: 3.208 local terms energy: -118.127005 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -610.699879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.699879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880253 (E_RNA) where: Base-Base interactions energy: -444.491 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.001 local terms energy: -166.388326 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -52.397 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -607.684113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.684113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.868574 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.009 local terms energy: -168.056955 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -581.530502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.115768 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.080 local terms energy: -150.389326 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.473428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.473428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872407 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.128 local terms energy: -159.879854 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.401 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.754645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.754645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297575 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.282 local terms energy: -153.312023 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -581.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757771 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.009 local terms energy: -152.979194 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -45.885 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -564.362276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110649 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.003 local terms energy: -144.426826 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -559.820223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.957630 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.298 local terms energy: -138.299797 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -51.185 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -500.159244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.407135 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -140.267 Base-Backbone interact. energy: 1.198 local terms energy: -124.572907 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.248 (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: 296 Temperature: 1.350000 Total energy: -449.559000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.559000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.179917 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -118.046 Base-Backbone interact. energy: 1.697 local terms energy: -127.737998 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -599.815521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.108388 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.000 local terms energy: -162.489917 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.938 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -608.588413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.778690 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.002 local terms energy: -163.970085 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -585.350604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563263 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.003 local terms energy: -143.032463 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -47.279 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -580.048525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.557309 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -166.805 Base-Backbone interact. energy: 0.107 local terms energy: -155.144790 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -43.517 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -582.227993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086596 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.591 local terms energy: -156.578533 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -570.450127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.153962 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.007 local terms energy: -142.627455 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -564.334695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956496 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.128 local terms energy: -144.632428 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -48.803 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: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -563.041659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.593541 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.394 local terms energy: -146.653461 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -45.586 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -511.855520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.855520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.008182 (E_RNA) where: Base-Base interactions energy: -390.604 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.025 local terms energy: -125.378919 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -462.132359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.132359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.701211 (E_RNA) where: Base-Base interactions energy: -342.965 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.311 local terms energy: -123.425183 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -609.321445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.321445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.466007 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.289 local terms energy: -169.036765 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.145 (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: 298 Temperature: 0.950000 Total energy: -598.847634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.139401 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.000 local terms energy: -163.489493 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -592.571865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.571865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669540 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.012 local terms energy: -155.110639 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -584.203185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428786 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.280 local terms energy: -150.859316 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -48.071 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -589.164699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.164699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.288058 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -168.506 Base-Backbone interact. energy: 0.884 local terms energy: -152.383282 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -48.274 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -570.466785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.466785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659422 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.043 local terms energy: -149.233896 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.136 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -568.704062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023345 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.002 local terms energy: -143.956171 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -50.676 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -567.472813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.625115 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.004 local terms energy: -146.276628 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -461.879232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.879232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857883 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.044 local terms energy: -129.117153 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -487.968470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.968470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.166468 (E_RNA) where: Base-Base interactions energy: -362.386 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.320 local terms energy: -126.460502 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -606.604003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.604003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.774226 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.000 local terms energy: -165.727943 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -47.944 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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -597.055843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271138 (E_RNA) where: Base-Base interactions energy: -433.851 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.047 local terms energy: -163.373961 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -585.770667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958854 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.622696 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -587.665674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.788764 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.046 local terms energy: -153.805531 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -577.233562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.233562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.424015 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.011 local terms energy: -145.467560 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.359 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -583.476448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740675 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.001 local terms energy: -161.231152 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -564.235178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.235178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880263 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.233 local terms energy: -153.954389 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.255 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -554.597293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.597293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.385293 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.008 local terms energy: -144.604053 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -481.199168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.199168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.223212 (E_RNA) where: Base-Base interactions energy: -353.518 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.355 local terms energy: -131.350774 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -495.861442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.861442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101927 (E_RNA) where: Base-Base interactions energy: -373.345 where: short stacking energy: -140.126 Base-Backbone interact. energy: 1.014 local terms energy: -124.771128 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -612.366402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.366402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.528103 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -170.514 Base-Backbone interact. energy: 0.033 local terms energy: -174.528131 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -611.772027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.772027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.917458 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.001 local terms energy: -169.921471 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.445 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -595.947556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.947556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.497536 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.157 local terms energy: -158.126628 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.159 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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -583.836573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.836573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.217064 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.042 local terms energy: -150.979781 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -578.222613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.222613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571528 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.003 local terms energy: -160.258493 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -47.876 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -561.928555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186013 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.012 local terms energy: -146.983433 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.819024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299464 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.001 local terms energy: -150.812793 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -550.412524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.814143 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.008 local terms energy: -134.626003 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -467.077234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.077234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.969089 (E_RNA) where: Base-Base interactions energy: -349.311 where: short stacking energy: -127.549 Base-Backbone interact. energy: 0.490 local terms energy: -125.148269 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -503.786674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.763946 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -138.888 Base-Backbone interact. energy: 3.738 local terms energy: -130.280560 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -608.618447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.618447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631179 (E_RNA) where: Base-Base interactions energy: -453.303 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.002 local terms energy: -155.327163 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.013 (S_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: 301 Temperature: 0.950000 Total energy: -611.605335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.605335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.214833 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.045 local terms energy: -171.113874 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.074 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -597.123918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.123918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426814 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.266508 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -590.686839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915851 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -154.038512 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -52.387 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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -572.352039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.708192 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.002 local terms energy: -149.047676 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -576.143884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548242 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.001 local terms energy: -157.880660 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -558.435609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.435609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.745150 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.002 local terms energy: -135.009220 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -46.710 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -551.252971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.078577 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.009 local terms energy: -138.646972 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -48.567 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: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -472.496914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.496914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.940627 (E_RNA) where: Base-Base interactions energy: -348.858 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.298 local terms energy: -127.785471 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -486.972897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.972897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.633604 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -130.913 Base-Backbone interact. energy: -0.545 local terms energy: -122.215195 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -609.474209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.474209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.631458 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.082 local terms energy: -169.564713 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -595.443179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.443179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915860 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.021 local terms energy: -167.075259 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -49.722 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: 302 Temperature: 1.000000 Total energy: -600.361749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518418 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.042 local terms energy: -159.934652 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -45.992 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -588.917941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068535 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.008 local terms energy: -155.155068 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -596.515497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625211 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.001 local terms energy: -165.851176 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -578.108073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572604 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.002 local terms energy: -155.683495 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -49.317 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.737120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058867 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.003 local terms energy: -146.900932 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.116 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -548.460585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.460585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.706311 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.296 local terms energy: -131.086149 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -44.283 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -509.169431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.169431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.084817 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.549 local terms energy: -134.636243 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -464.851089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.851089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.651936 (E_RNA) where: Base-Base interactions energy: -344.840 where: short stacking energy: -131.273 Base-Backbone interact. energy: 3.785 local terms energy: -127.596968 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.056382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.056382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.231600 (E_RNA) where: Base-Base interactions energy: -446.588 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.001 local terms energy: -164.643243 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.058 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -587.341968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.693025 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.211 local terms energy: -161.258507 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -583.831034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963713 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.221 local terms energy: -157.995261 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -604.310956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644062 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.003 local terms energy: -164.606606 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -586.873683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296862 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.243 local terms energy: -161.348928 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.602 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: 303 Temperature: 1.150000 Total energy: -569.594686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914858 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.001 local terms energy: -153.732106 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -572.789765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.789765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.338154 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.005 local terms energy: -160.866647 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -550.280579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419080 (E_RNA) where: Base-Base interactions energy: -408.662 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.269 local terms energy: -141.488091 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.801 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -485.163688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.163688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300520 (E_RNA) where: Base-Base interactions energy: -364.387 where: short stacking energy: -139.554 Base-Backbone interact. energy: -1.703 local terms energy: -128.210687 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -468.448220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.448220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.323097 (E_RNA) where: Base-Base interactions energy: -347.801 where: short stacking energy: -142.945 Base-Backbone interact. energy: 1.783 local terms energy: -125.305497 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -617.855792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.855792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.011018 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.003 local terms energy: -175.154555 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.798 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -590.944894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136276 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.002 local terms energy: -149.912880 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.682 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -598.163696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.163696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340579 (E_RNA) where: Base-Base interactions energy: -440.572 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.002 local terms energy: -157.766902 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -583.072848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488994 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.004 local terms energy: -157.109340 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -46.766 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -571.156118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.391466 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.019 local terms energy: -148.719716 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -580.579996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.764897 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.002 local terms energy: -150.167721 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.277 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: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -574.804889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.007448 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.005 local terms energy: -144.486751 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -557.954615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564661 (E_RNA) where: Base-Base interactions energy: -416.950 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.003 local terms energy: -141.611293 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.737 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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -477.861880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.861880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.740946 (E_RNA) where: Base-Base interactions energy: -355.875 where: short stacking energy: -137.226 Base-Backbone interact. energy: 0.769 local terms energy: -127.634790 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -35.687 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -482.162590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.162590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.213197 (E_RNA) where: Base-Base interactions energy: -359.355 where: short stacking energy: -130.830 Base-Backbone interact. energy: -1.375 local terms energy: -123.871879 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.963560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.963560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091139 (E_RNA) where: Base-Base interactions energy: -444.581 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.006 local terms energy: -165.503652 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.924 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: 305 Temperature: 0.950000 Total energy: -603.740653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128662 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.163 local terms energy: -164.603149 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.475 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -592.139490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509751 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.001 local terms energy: -158.282026 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.369 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: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -582.423571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.423571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.547665 (E_RNA) where: Base-Base interactions energy: -429.846 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.003 local terms energy: -154.515932 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -586.446058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506088 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.944 local terms energy: -151.019790 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -583.828149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132898 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.010 local terms energy: -150.714638 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.039 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: 305 Temperature: 1.200000 Total energy: -583.220587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.220587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436596 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.002 local terms energy: -166.266576 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -557.362002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.362002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649564 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.083 local terms energy: -142.255856 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -483.655106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.655106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.481211 (E_RNA) where: Base-Base interactions energy: -348.268 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.204 local terms energy: -137.008915 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -502.664651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.664651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.993525 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -148.804 Base-Backbone interact. energy: -1.354 local terms energy: -121.279019 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 4.329 (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: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -613.354145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.354145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.781260 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.001 local terms energy: -168.302853 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -599.348333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419666 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.001 local terms energy: -157.381036 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -52.690 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: 306 Temperature: 1.000000 Total energy: -588.049259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.370625 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.010 local terms energy: -155.430240 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -603.842148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.842148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.189833 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -174.228 Base-Backbone interact. energy: -0.000 local terms energy: -161.286795 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -589.914911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480515 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.004 local terms energy: -158.452236 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.704 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -587.933928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973359 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.002 local terms energy: -160.966571 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -570.731963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.731963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.605973 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.042 local terms energy: -149.058950 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -562.608552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910144 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.013 local terms energy: -143.489054 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -493.515822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.515822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.637678 (E_RNA) where: Base-Base interactions energy: -351.769 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.353 local terms energy: -143.625836 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -472.408656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.408656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.471891 (E_RNA) where: Base-Base interactions energy: -350.265 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.673 local terms energy: -124.533990 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -613.362904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.362904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.646139 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.289 local terms energy: -167.336274 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -601.919005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149411 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.048 local terms energy: -165.439924 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.242 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: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -594.900422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.446303 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -174.563 Base-Backbone interact. energy: -0.003 local terms energy: -157.089210 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -596.604565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.604565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816924 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.575 local terms energy: -162.508121 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.124 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -576.975607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.975607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266698 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.001 local terms energy: -143.536047 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.856 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -595.453336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014670 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.001 local terms energy: -159.560773 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -572.085833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475996 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.591 local terms energy: -151.988803 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -503.832384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.832384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.038664 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -134.073 Base-Backbone interact. energy: 0.099 local terms energy: -134.674231 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -555.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403986 (E_RNA) where: Base-Base interactions energy: -420.026 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.000 local terms energy: -137.655124 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -479.150709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.150709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.121064 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.327 local terms energy: -122.043588 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -40.694 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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -603.558408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.558408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583124 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.003 local terms energy: -163.647850 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -602.142809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.142809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.279762 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.002 local terms energy: -169.825960 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -602.369585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.369585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549469 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.007 local terms energy: -161.133485 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -50.981 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -596.378003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.378003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596450 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.003 local terms energy: -158.204660 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -581.026295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.361311 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.000 local terms energy: -150.329649 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -51.188 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -571.394924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.599565 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.004 local terms energy: -140.782043 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.984 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -518.381977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.381977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002952 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.559 local terms energy: -134.807754 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -561.205580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315590 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.116 local terms energy: -149.839099 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.259 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -554.473482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825651 (E_RNA) where: Base-Base interactions energy: -416.957 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.003 local terms energy: -138.399002 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -477.176742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.176742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062017 (E_RNA) where: Base-Base interactions energy: -352.682 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.026 local terms energy: -125.353936 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -614.062555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.062555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.149924 (E_RNA) where: Base-Base interactions energy: -444.373 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.003 local terms energy: -169.774420 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -52.253 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: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -604.976413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.976413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.126770 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.045 local terms energy: -161.927513 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.898 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -604.844630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.844630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059770 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.001 local terms energy: -164.391001 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -598.559644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740710 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.648368 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -582.238812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.640981 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.161 local terms energy: -151.976502 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -579.191660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.191660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337320 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.000 local terms energy: -143.930372 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -47.871 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -519.520267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.012623 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -135.410 Base-Backbone interact. energy: 0.225 local terms energy: -144.281946 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -548.407759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.510576 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.012 local terms energy: -127.782378 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -556.648312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055984 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.007 local terms energy: -145.147504 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -486.993343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.993343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.215802 (E_RNA) where: Base-Base interactions energy: -377.422 where: short stacking energy: -138.046 Base-Backbone interact. energy: 3.097 local terms energy: -115.890781 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -608.500805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.755840 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.003 local terms energy: -170.322057 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -598.774246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990675 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.052 local terms energy: -159.023571 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -596.235555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.673581 (E_RNA) where: Base-Base interactions energy: -436.750 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.001 local terms energy: -159.922458 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -589.623211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.623211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838549 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.216 local terms energy: -161.475155 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.853 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -591.133052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.987419 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.001 local terms energy: -165.552369 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -581.326193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.326193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.489739 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.921250 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -569.925196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.925196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.197057 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.003 local terms energy: -152.381880 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.529 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -506.490519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.490519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.854463 (E_RNA) where: Base-Base interactions energy: -381.906 where: short stacking energy: -140.076 Base-Backbone interact. energy: 0.679 local terms energy: -128.627504 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -573.373600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487457 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.219 local terms energy: -146.682755 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.117 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -487.218828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.218828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.497842 (E_RNA) where: Base-Base interactions energy: -350.676 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.093 local terms energy: -139.728450 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 3.279 (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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -603.028361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.028361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.216456 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -172.013 Base-Backbone interact. energy: 0.369 local terms energy: -165.453556 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -52.672 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -611.101742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.101742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.318199 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.003 local terms energy: -169.449931 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -588.843338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.981173 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.009 local terms energy: -155.706176 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.846 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -589.242018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.359621 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.043 local terms energy: -156.227833 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -584.307913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926657 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.006 local terms energy: -160.104763 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.003 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -588.953668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.953668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095614 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -170.784 Base-Backbone interact. energy: 1.539 local terms energy: -159.069627 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -569.157942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604059 (E_RNA) where: Base-Base interactions energy: -411.268 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.003 local terms energy: -159.016026 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -562.859086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336243 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.000 local terms energy: -145.838203 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -49.784 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: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -506.912713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.912713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.511225 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -140.501 Base-Backbone interact. energy: 2.160 local terms energy: -131.997170 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -479.807869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.807869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.153485 (E_RNA) where: Base-Base interactions energy: -344.256 where: short stacking energy: -135.569 Base-Backbone interact. energy: -0.268 local terms energy: -138.629928 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -611.401609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.401609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.807255 (E_RNA) where: Base-Base interactions energy: -449.831 where: short stacking energy: -177.164 Base-Backbone interact. energy: -0.003 local terms energy: -161.973086 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.167 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: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -595.552748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.758268 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.250 local terms energy: -160.753592 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -598.390132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670733 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -177.043 Base-Backbone interact. energy: -0.001 local terms energy: -154.763128 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -584.003284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.003284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432212 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.002 local terms energy: -153.539085 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.836 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -576.267615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665647 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.042 local terms energy: -148.342441 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.385 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -584.136609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.436238 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.001 local terms energy: -147.575394 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -47.857 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -570.634471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917514 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.043 local terms energy: -144.998161 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -47.059 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -566.678918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.678918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.822573 (E_RNA) where: Base-Base interactions energy: -413.186 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.041 local terms energy: -153.595012 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.428 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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -491.993004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.993004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.720023 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.320 local terms energy: -117.933803 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -491.514276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.514276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.633567 (E_RNA) where: Base-Base interactions energy: -361.174 where: short stacking energy: -130.821 Base-Backbone interact. energy: -0.881 local terms energy: -132.579264 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -620.053448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.053448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.174797 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.575 local terms energy: -167.762121 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -52.337 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -605.301699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.572679 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.058 local terms energy: -161.589531 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -604.516145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.516145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800032 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.022 local terms energy: -167.819665 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -591.042853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137696 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.001 local terms energy: -165.880828 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -590.640093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697756 (E_RNA) where: Base-Base interactions energy: -438.849 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.001 local terms energy: -151.847405 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -579.471701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733221 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.003 local terms energy: -155.855326 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.958 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -574.355897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.549307 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.003 local terms energy: -159.684763 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -575.882050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.882050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.078784 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.003 local terms energy: -152.563106 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -507.789070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.789070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718441 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -146.443 Base-Backbone interact. energy: 0.492 local terms energy: -130.980212 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -497.265301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.265301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.390621 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.268 local terms energy: -129.138848 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.046309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.046309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204782 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.000 local terms energy: -169.110303 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -605.444697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.444697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.756721 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.044 local terms energy: -169.682746 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -599.756727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.997942 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.294 local terms energy: -170.243415 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.744 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: 314 Temperature: 1.050000 Total energy: -593.969615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.969615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.371154 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.003 local terms energy: -164.611889 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.064 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: 314 Temperature: 1.100000 Total energy: -586.323378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.323378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906488 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.004 local terms energy: -167.469466 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.866 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: 314 Temperature: 1.150000 Total energy: -591.725912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115559 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.292 local terms energy: -164.207340 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.721 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: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -576.730569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973786 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.001 local terms energy: -143.213686 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.335 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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -565.659662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000679 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.044 local terms energy: -145.493911 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.996 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -514.815671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.107508 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.277 local terms energy: -128.978997 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -37.152 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -490.409640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.409640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.110476 (E_RNA) where: Base-Base interactions energy: -363.991 where: short stacking energy: -142.589 Base-Backbone interact. energy: 1.095 local terms energy: -128.213652 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -41.359 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.236322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.236322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.375247 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.000 local terms energy: -162.144211 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -48.190 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -600.116927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234224 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.719758 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.656 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -599.612201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.612201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.873455 (E_RNA) where: Base-Base interactions energy: -434.055 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.001 local terms energy: -165.817613 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -603.079319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.079319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.231351 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.000 local terms energy: -166.511872 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.912 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -588.282297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394396 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.002 local terms energy: -154.355621 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.759 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -579.217545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493394 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.003 local terms energy: -143.232632 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -48.747 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -576.692704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.692704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973738 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.002 local terms energy: -155.866195 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.967 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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -564.352053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631679 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.240 local terms energy: -154.866096 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.640 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -491.212879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.724179 (E_RNA) where: Base-Base interactions energy: -379.433 where: short stacking energy: -136.984 Base-Backbone interact. energy: -0.545 local terms energy: -111.746086 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -33.951 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -506.810812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.810812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.263003 (E_RNA) where: Base-Base interactions energy: -390.868 where: short stacking energy: -150.155 Base-Backbone interact. energy: 2.625 local terms energy: -120.757274 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.765696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.765696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.772743 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.156 local terms energy: -170.964176 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -611.117495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.117495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.249832 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.264 local terms energy: -168.651742 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.943170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.943170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.098832 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.527616 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -591.593303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870197 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.001 local terms energy: -164.281235 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -589.283264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592975 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.492 local terms energy: -158.960996 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -570.764053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.764053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.084936 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.002 local terms energy: -150.070314 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.567 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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -568.761283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.761283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.975827 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.041 local terms energy: -150.707093 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.292 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -571.783935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021238 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.355 local terms energy: -151.389280 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -46.813 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -508.627530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.971143 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -144.118 Base-Backbone interact. energy: 1.475 local terms energy: -120.092794 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -496.311129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.091447 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -139.650 Base-Backbone interact. energy: 1.350 local terms energy: -125.782750 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -616.350711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.350711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.714100 (E_RNA) where: Base-Base interactions energy: -451.441 where: short stacking energy: -176.034 Base-Backbone interact. energy: -0.000 local terms energy: -165.272350 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -612.549148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.549148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.765609 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.000 local terms energy: -173.561739 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -601.276277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.276277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379810 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.011 local terms energy: -159.355293 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -590.947946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.947946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440153 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.041 local terms energy: -158.990505 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -584.381414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623580 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.001 local terms energy: -155.263338 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -575.070118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453908 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.001 local terms energy: -142.746257 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -578.560452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.560452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830801 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.002 local terms energy: -147.714327 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -573.395744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727512 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.008 local terms energy: -158.549477 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.005 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -501.041028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.041028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.921521 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.448 local terms energy: -134.250893 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -492.922184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.922184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.587998 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -132.854 Base-Backbone interact. energy: 1.414 local terms energy: -119.210449 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -617.448665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.448665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.571098 (E_RNA) where: Base-Base interactions energy: -448.492 where: short stacking energy: -175.806 Base-Backbone interact. energy: -0.240 local terms energy: -168.838990 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -606.242013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836670 (E_RNA) where: Base-Base interactions energy: -442.638 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.000 local terms energy: -164.198657 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.599 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: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -593.800683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.800683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030825 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.042 local terms energy: -159.869608 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -594.675588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.675588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096701 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.007 local terms energy: -150.248379 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -587.785567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.785567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.011539 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.027 local terms energy: -154.619830 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -52.317 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -582.808184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124406 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.005 local terms energy: -158.089385 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -562.323326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.323326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.635840 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.002 local terms energy: -146.356158 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -561.074487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.074487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489264 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.290 local terms energy: -137.258302 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.224 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: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -502.184094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.184094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.891523 (E_RNA) where: Base-Base interactions energy: -371.068 where: short stacking energy: -134.090 Base-Backbone interact. energy: 2.148 local terms energy: -133.971980 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -499.790429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.790429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.115377 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.746 local terms energy: -123.791262 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -613.893695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.893695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251792 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.010 local terms energy: -171.304725 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -602.832279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.832279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.939240 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.003 local terms energy: -159.331923 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.760394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.141899 (E_RNA) where: Base-Base interactions energy: -442.592 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.001 local terms energy: -155.549151 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -584.853483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.948881 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.239 local terms energy: -151.650519 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -583.809292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.809292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.287065 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.576 local terms energy: -160.264171 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -580.610211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897163 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.000 local terms energy: -160.388666 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -568.413246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.567798 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.003 local terms energy: -146.882849 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.778 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -579.065557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.065557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319379 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.001 local terms energy: -154.069390 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -487.664031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.664031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.592520 (E_RNA) where: Base-Base interactions energy: -361.530 where: short stacking energy: -132.191 Base-Backbone interact. energy: 1.493 local terms energy: -128.556057 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -484.232750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.818120 (E_RNA) where: Base-Base interactions energy: -367.605 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.231 local terms energy: -118.115204 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -614.375976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.375976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.687700 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.000 local terms energy: -168.232665 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -597.579302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.579302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723349 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.003 local terms energy: -157.569687 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -597.352630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.488361 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.001 local terms energy: -167.095632 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -590.578573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.801147 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.001 local terms energy: -158.988501 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.968 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -582.349163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.349163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086029 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.126 local terms energy: -152.793885 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -592.201215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454537 (E_RNA) where: Base-Base interactions energy: -421.516 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.298 local terms energy: -170.639979 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.717 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -571.578881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.578881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792562 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.001 local terms energy: -151.343284 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.607 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -555.972859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.972859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272280 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.156 local terms energy: -140.526865 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -513.589876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.589876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.731090 (E_RNA) where: Base-Base interactions energy: -385.367 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.161 local terms energy: -129.203109 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -480.226590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.226590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.776855 (E_RNA) where: Base-Base interactions energy: -356.029 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.607 local terms energy: -127.141070 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -610.827096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.279707 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.004 local terms energy: -169.554360 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -602.713439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.742076 (E_RNA) where: Base-Base interactions energy: -450.822 where: short stacking energy: -178.296 Base-Backbone interact. energy: -0.006 local terms energy: -151.914674 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -603.870196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.059738 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.000 local terms energy: -167.406062 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.639 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -581.962779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256506 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.001 local terms energy: -159.500742 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.254 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -578.781400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078089 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.002 local terms energy: -149.638640 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.080 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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -573.990695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438366 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.003 local terms energy: -147.524711 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.909 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -567.191229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232974 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.135 local terms energy: -144.994331 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -542.851683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.517195 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.159 local terms energy: -133.079106 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -508.923396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919017 (E_RNA) where: Base-Base interactions energy: -376.407 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.315 local terms energy: -133.196798 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -477.672281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.672281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.672292 (E_RNA) where: Base-Base interactions energy: -360.336 where: short stacking energy: -135.482 Base-Backbone interact. energy: 1.551 local terms energy: -121.887782 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -37.393 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -599.371094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593777 (E_RNA) where: Base-Base interactions energy: -438.587 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.041 local terms energy: -160.965690 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.350 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: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -601.514386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575388 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.027 local terms energy: -170.409597 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -587.860093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301947 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.005 local terms energy: -156.035996 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.425 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: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -582.007131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201017 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.010 local terms energy: -157.209551 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.564 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: 322 Temperature: 1.100000 Total energy: -572.469830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.469830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621646 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.001 local terms energy: -145.022662 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -46.304 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -579.429999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.429999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616015 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.002 local terms energy: -143.145663 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.711 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -556.232308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295837 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.255 local terms energy: -137.931234 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -43.671 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -574.954770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.954770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475486 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.008 local terms energy: -156.911086 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.458 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: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -509.092117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.092117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.552203 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -142.737 Base-Backbone interact. energy: 5.855 local terms energy: -128.567515 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -39.038 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -480.015365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.906634 (E_RNA) where: Base-Base interactions energy: -359.055 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.371 local terms energy: -123.480598 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.647193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.647193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.774247 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.043 local terms energy: -161.401697 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -49.088 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -597.819492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332384 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.003 local terms energy: -159.628841 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -608.876965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.876965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.088227 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -176.628 Base-Backbone interact. energy: -0.280 local terms energy: -162.802889 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -577.741403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.741403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.018431 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.000 local terms energy: -153.628412 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -583.548411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879668 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.002 local terms energy: -149.546690 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.124 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -555.560067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968168 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.002 local terms energy: -148.631057 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -574.933628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153899 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.002 local terms energy: -148.398319 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -510.778481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.778481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223202 (E_RNA) where: Base-Base interactions energy: -391.131 where: short stacking energy: -149.514 Base-Backbone interact. energy: 4.080 local terms energy: -127.172331 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 3.445 (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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -566.880672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.880672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433446 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.001 local terms energy: -153.547077 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -52.146 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -488.934298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.934298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.573163 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -141.352 Base-Backbone interact. energy: 0.860 local terms energy: -113.592888 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -38.836 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -607.320632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.320632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488962 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.041 local terms energy: -168.763494 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -51.019 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -602.018326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.018326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.463662 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.166 local terms energy: -167.423913 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -588.671426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.671426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862804 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.000 local terms energy: -157.977352 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.045 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -588.279906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.357501 (E_RNA) where: Base-Base interactions energy: -436.684 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.002 local terms energy: -151.671897 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -587.487983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.487983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837787 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.007 local terms energy: -162.507417 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -587.520279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.520279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684123 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.004 local terms energy: -158.013591 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -577.742654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.742654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859061 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.001 local terms energy: -153.701757 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -49.208 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -517.624438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.071198 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -145.194 Base-Backbone interact. energy: -0.028 local terms energy: -122.077863 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -36.690 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -569.960782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736755 (E_RNA) where: Base-Base interactions energy: -418.930 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.000 local terms energy: -151.806575 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -499.295143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.436308 (E_RNA) where: Base-Base interactions energy: -373.377 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.108 local terms energy: -126.951428 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -611.566455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.566455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570086 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.000 local terms energy: -166.812401 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -613.329314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.329314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.387945 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.000 local terms energy: -170.055079 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -601.121618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.121618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.535204 (E_RNA) where: Base-Base interactions energy: -440.746 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.282 local terms energy: -160.891630 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -590.276864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.276864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.537942 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.578 local terms energy: -159.990135 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -579.451058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.451058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688326 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.009 local terms energy: -156.131136 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -51.282 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -573.704958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.704958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286239 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.001 local terms energy: -152.324264 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.703 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -570.877490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.036429 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.002 local terms energy: -146.297837 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -570.672919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314740 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.000 local terms energy: -150.956090 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.339 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: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -497.401262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.401262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.984306 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -141.442 Base-Backbone interact. energy: 2.842 local terms energy: -120.183966 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -38.641 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -478.580059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.580059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.509825 (E_RNA) where: Base-Base interactions energy: -361.000 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.247 local terms energy: -121.262114 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -619.073337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.073337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.141976 (E_RNA) where: Base-Base interactions energy: -455.232 where: short stacking energy: -177.139 Base-Backbone interact. energy: -0.001 local terms energy: -163.909282 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -52.702 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -604.531017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.531017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696595 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.000 local terms energy: -158.153417 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -606.937475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.937475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.246600 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.003 local terms energy: -167.773334 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -588.401288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594291 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.164 local terms energy: -157.025333 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -598.024056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386438 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.000 local terms energy: -160.950116 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -49.925 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: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -570.651321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165847 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.001 local terms energy: -149.942163 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.000 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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -587.816472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208448 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.064 local terms energy: -154.990713 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -559.756810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083465 (E_RNA) where: Base-Base interactions energy: -414.618 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.008 local terms energy: -145.457214 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -515.141565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.141565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.359515 (E_RNA) where: Base-Base interactions energy: -384.055 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.052 local terms energy: -131.253087 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -38.144 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -479.461655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.461655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.462287 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.833 local terms energy: -130.772133 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -615.175797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.311707 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.239 local terms energy: -167.965457 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -50.648 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: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -601.358135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477162 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -170.893 Base-Backbone interact. energy: 0.971 local terms energy: -161.196761 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -597.517058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.579594 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.414 local terms energy: -170.246375 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -590.196784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.527690 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.045 local terms energy: -152.209184 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -49.749 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: 327 Temperature: 1.100000 Total energy: -591.654406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.654406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129498 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.001 local terms energy: -161.480190 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -577.157297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389914 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.001 local terms energy: -150.340270 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -566.506286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.633454 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.000 local terms energy: -150.708358 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -572.340254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.340254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.405375 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.001 local terms energy: -150.611489 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.386 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: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -515.917478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.037016 (E_RNA) where: Base-Base interactions energy: -386.118 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.098 local terms energy: -130.820369 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -483.106459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.106459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.390286 (E_RNA) where: Base-Base interactions energy: -357.495 where: short stacking energy: -128.989 Base-Backbone interact. energy: 0.354 local terms energy: -132.905067 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -613.098714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.098714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.186146 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.042 local terms energy: -170.455356 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.912 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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -602.839175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.839175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496613 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.002 local terms energy: -166.517554 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.861 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -599.967136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.069099 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.576 local terms energy: -160.722069 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.196 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -593.314171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572691 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.240 local terms energy: -160.146848 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.628 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -578.899763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.899763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.532945 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.016 local terms energy: -153.486158 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -581.341740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817140 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.000 local terms energy: -153.238021 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -560.499590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.499590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222015 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.219 local terms energy: -151.585425 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -51.013 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: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -572.549217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.549217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015536 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.002 local terms energy: -154.873744 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -501.035733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.364706 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.618 local terms energy: -129.404814 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -480.575725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.575725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.934871 (E_RNA) where: Base-Base interactions energy: -363.941 where: short stacking energy: -137.178 Base-Backbone interact. energy: 1.454 local terms energy: -119.779672 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -606.791769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.791769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.974590 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -172.277 Base-Backbone interact. energy: 0.224 local terms energy: -165.480459 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -49.710 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -601.402754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725169 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.004 local terms energy: -163.409992 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.734708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806995 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.007 local terms energy: -158.760382 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.270 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -591.073381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.073381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103705 (E_RNA) where: Base-Base interactions energy: -444.502 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.002 local terms energy: -146.599588 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.283 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -587.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834513 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.027 local terms energy: -155.936618 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -587.981329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227172 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.002 local terms energy: -158.547764 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -49.167 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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -568.186812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.186812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778734 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.631 local terms energy: -147.920585 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -557.269043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.269043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.540053 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.001 local terms energy: -140.908449 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -513.573335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.573335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.838782 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.230 local terms energy: -119.873290 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -38.886 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -489.533331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.533331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.366788 (E_RNA) where: Base-Base interactions energy: -358.462 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.201 local terms energy: -135.870156 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -609.695675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.695675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.918055 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.172 local terms energy: -169.511215 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.229 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -607.869208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125740 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.003 local terms energy: -169.267789 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -595.457049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.742999 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.002 local terms energy: -155.118982 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -593.784147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.979269 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.001 local terms energy: -160.146272 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -585.462199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750463 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.588 local terms energy: -151.891103 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -575.379945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.379945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823824 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.002 local terms energy: -151.405066 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -47.684 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -583.521712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847646 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.001 local terms energy: -147.540520 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -550.599358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.599358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.345095 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.002 local terms energy: -145.184126 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -484.944469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.944469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.064675 (E_RNA) where: Base-Base interactions energy: -366.304 where: short stacking energy: -144.514 Base-Backbone interact. energy: 1.049 local terms energy: -121.809754 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -511.301104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.301104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.070436 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.003 local terms energy: -122.820711 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -615.160624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.160624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.539393 (E_RNA) where: Base-Base interactions energy: -445.903 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.001 local terms energy: -169.635019 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -606.440936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.659979 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.127 local terms energy: -168.552299 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -51.477 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -585.874544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178467 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.000 local terms energy: -154.711427 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.979719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.979719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.291063 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.002 local terms energy: -162.528085 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -591.261110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.261110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.385023 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.001 local terms energy: -160.272752 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -559.263957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.263957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.459875 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.282 local terms energy: -141.194812 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -48.042 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -581.515381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.515381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706670 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.190368 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.639 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -550.903221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.903221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252579 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.894 local terms energy: -142.679366 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -46.750 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -490.462738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.462738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.181847 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.045 local terms energy: -113.009667 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -524.607275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.607275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.833795 (E_RNA) where: Base-Base interactions energy: -390.095 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.282 local terms energy: -135.456544 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -617.206193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.206193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.314468 (E_RNA) where: Base-Base interactions energy: -446.839 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -170.475243 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.104 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -596.135347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345393 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.007 local terms energy: -163.037422 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -603.351826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.028102 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.016 local terms energy: -167.193431 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -583.725530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.725530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.983204 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.004 local terms energy: -146.326393 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -582.149820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.149820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512255 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.002 local terms energy: -160.636412 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -569.329872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525978 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.001 local terms energy: -145.178703 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -50.031 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: 332 Temperature: 1.200000 Total energy: -566.364194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613598 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.001 local terms energy: -144.379107 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -568.362524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.362524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658159 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.000 local terms energy: -154.081280 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -544.751602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.751602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917238 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -152.330 Base-Backbone interact. energy: 0.053 local terms energy: -132.536345 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -492.580590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.580590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.023916 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.031 local terms energy: -124.230346 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -605.311855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.311855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353515 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.000 local terms energy: -168.412285 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -601.791006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.459063 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.021 local terms energy: -159.892942 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -595.643843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.964410 (E_RNA) where: Base-Base interactions energy: -438.314 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.001 local terms energy: -157.648910 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.142 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -583.577181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.577181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965816 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.122 local terms energy: -157.055747 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -582.898215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313686 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.001 local terms energy: -151.614205 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -572.812975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353974 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -151.297197 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -574.237966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560534 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -168.489 Base-Backbone interact. energy: 0.179 local terms energy: -141.231636 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.493 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: 333 Temperature: 1.250000 Total energy: -567.004371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.364793 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.001 local terms energy: -152.009111 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -550.370246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.826851 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.331 local terms energy: -143.540202 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -485.893328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253353 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.006 local terms energy: -134.104487 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -614.196693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.196693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.311830 (E_RNA) where: Base-Base interactions energy: -440.816 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.001 local terms energy: -173.494945 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -612.928965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.928965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.184255 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.003 local terms energy: -164.433578 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -52.895 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.012205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.109522 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.575 local terms energy: -161.942636 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.593937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820298 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.047 local terms energy: -159.623669 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -590.037321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.037321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357179 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.000 local terms energy: -164.947272 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -593.941619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121685 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.006 local terms energy: -153.478123 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -52.161 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: 334 Temperature: 1.200000 Total energy: -576.845074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020233 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.002 local terms energy: -152.957979 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -561.875809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.211500 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.002 local terms energy: -150.022675 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -47.170 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: 334 Temperature: 1.300000 Total energy: -517.772301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.772301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.443385 (E_RNA) where: Base-Base interactions energy: -382.247 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.001 local terms energy: -142.101773 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -552.695198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.695198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277612 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.001 local terms energy: -140.007186 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -45.996 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.711661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.711661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222844 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.003 local terms energy: -165.471503 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.832 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: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -599.671254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.671254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.990527 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.003 local terms energy: -156.546073 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -51.474 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -590.290267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546842 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.001 local terms energy: -155.356647 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -595.424262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691248 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.002 local terms energy: -155.344384 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.239 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: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -574.549293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.549293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771299 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.002 local terms energy: -153.886403 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.653 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: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -575.945635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.945635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198500 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.036 local terms energy: -148.655376 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.757 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: 335 Temperature: 1.200000 Total energy: -570.587751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.769221 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.001 local terms energy: -148.656854 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -549.650512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.650512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949243 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -148.609 Base-Backbone interact. energy: 0.166 local terms energy: -148.421065 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -543.061862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.061862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.224385 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.594 local terms energy: -136.360155 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -548.272773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.975172 (E_RNA) where: Base-Base interactions energy: -403.576 where: short stacking energy: -159.086 Base-Backbone interact. energy: 0.072 local terms energy: -145.471273 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.167 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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -608.537064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.537064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220853 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.001 local terms energy: -167.610791 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.374 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -602.615173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.940424 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.000 local terms energy: -164.680311 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -51.877 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: 336 Temperature: 1.000000 Total energy: -591.604269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815891 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.002 local terms energy: -156.540670 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -592.317599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.317599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.563935 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.003 local terms energy: -155.522574 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -584.582286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.582286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928132 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.002 local terms energy: -157.442604 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.768 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -578.141004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348236 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.001 local terms energy: -152.204396 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -559.268253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.536346 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.001 local terms energy: -134.525628 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.937 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -559.643615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.643615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.362997 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.003 local terms energy: -146.777070 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -551.988748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.988748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149264 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.001 local terms energy: -143.673421 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.359 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -546.585327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.585327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.137661 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -147.628 Base-Backbone interact. energy: 0.032 local terms energy: -145.369918 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -604.660465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.660465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.812131 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.001 local terms energy: -165.709388 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -589.082147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.082147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.260410 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.004 local terms energy: -158.669836 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -597.088159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.107219 (E_RNA) where: Base-Base interactions energy: -446.148 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.001 local terms energy: -150.957950 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -594.914866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051361 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -174.263 Base-Backbone interact. energy: -0.046 local terms energy: -158.134562 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -579.845528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015146 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.008 local terms energy: -142.437555 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.778 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -587.274735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.274735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403621 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.001 local terms energy: -152.254207 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -566.721977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.721977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035272 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.001 local terms energy: -153.268426 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -565.211478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439151 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.284 local terms energy: -146.047125 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -48.055 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -553.290671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.946259 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.000 local terms energy: -156.263700 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -48.732 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: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -542.687768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.079258 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.043 local terms energy: -143.187259 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -46.483 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: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.984517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.984517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172654 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.003 local terms energy: -156.585236 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.353 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -607.477697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.477697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941703 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.031 local terms energy: -168.238510 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -48.601 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -592.638344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754679 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.000 local terms energy: -149.978669 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -48.317 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: 338 Temperature: 1.050000 Total energy: -590.173371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.173371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492774 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.068 local terms energy: -160.721295 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -589.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.360380 (E_RNA) where: Base-Base interactions energy: -438.520 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.042 local terms energy: -150.798423 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.081 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -571.167564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.167564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.534824 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.595 local terms energy: -147.235999 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -570.843529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263519 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.000 local terms energy: -152.996563 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -561.912826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.387615 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.005 local terms energy: -144.027394 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -558.477512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.477512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241434 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.001 local terms energy: -156.029286 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.326 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: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -540.739355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.135469 (E_RNA) where: Base-Base interactions energy: -398.847 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.011 local terms energy: -142.278283 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -47.290 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -612.458938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.458938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.655666 (E_RNA) where: Base-Base interactions energy: -448.971 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.003 local terms energy: -163.681446 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.860 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -605.904420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.904420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.265629 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.001 local terms energy: -166.909398 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -584.524934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.689878 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.002 local terms energy: -156.092086 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -601.916048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020948 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.003 local terms energy: -165.091723 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.815 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -573.758417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925585 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.173 local terms energy: -152.446588 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.872 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: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -578.452540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595057 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.004 local terms energy: -143.292289 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.998 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -564.887939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.887939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.368999 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.001 local terms energy: -157.932618 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -572.119184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.119184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253957 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -162.912 Base-Backbone interact. energy: 0.125 local terms energy: -145.043978 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.791 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -561.627241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.627241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.935528 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.006 local terms energy: -140.769658 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -534.254997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.254997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093413 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.042 local terms energy: -133.413020 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -601.094732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.249194 (E_RNA) where: Base-Base interactions energy: -446.533 where: short stacking energy: -174.071 Base-Backbone interact. energy: 0.715 local terms energy: -155.431203 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.453 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -599.075643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.346528 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.001 local terms energy: -157.671714 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.267 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -599.678030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.678030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870994 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.000 local terms energy: -163.358148 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -589.667286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024556 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.002 local terms energy: -156.084545 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -579.717955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.412050 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.015 local terms energy: -153.431530 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -569.353116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823003 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.006 local terms energy: -144.523908 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -579.180513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021339 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.157 local terms energy: -149.800354 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -561.607372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.607372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976676 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.630 local terms energy: -154.122692 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.037 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: 340 Temperature: 1.300000 Total energy: -554.147486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.339193 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.575 local terms energy: -129.699177 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.818 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: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -543.993835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.246022 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.044 local terms energy: -143.456527 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.710801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.852862 (E_RNA) where: Base-Base interactions energy: -444.690 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.006 local terms energy: -164.157209 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -602.978706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.978706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327929 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.000 local terms energy: -165.746099 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.710 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: 341 Temperature: 1.000000 Total energy: -600.223420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.223420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322649 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.001 local terms energy: -163.675789 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -581.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658578 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.007 local terms energy: -156.207594 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -578.343660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.343660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453169 (E_RNA) where: Base-Base interactions energy: -429.620 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.002 local terms energy: -148.831348 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -587.049331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333054 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.000 local terms energy: -145.446265 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.990 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -565.912073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185245 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.001 local terms energy: -150.897443 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -560.910191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.066738 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.126 local terms energy: -141.825097 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -556.357452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786159 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.003 local terms energy: -157.466673 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.525 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -553.303299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.303299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.599539 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.001 local terms energy: -136.701918 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -605.172253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459116 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.001 local terms energy: -165.144183 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -51.486 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -601.750111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.750111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.101442 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.006 local terms energy: -165.266765 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -588.105228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.105228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343665 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.001 local terms energy: -159.780911 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -583.622055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.622055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927193 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.001 local terms energy: -157.750594 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -574.961203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349869 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.003 local terms energy: -145.457026 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -49.592 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -554.323375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.323375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.735932 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.005 local terms energy: -136.221349 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -46.751 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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -571.359259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620753 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.005 local terms energy: -150.767767 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -539.971221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.971221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.517920 (E_RNA) where: Base-Base interactions energy: -397.764 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.005 local terms energy: -142.748502 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -46.689 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: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -557.441044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.441044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865057 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.000 local terms energy: -147.817151 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -553.729523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.729523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017472 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.242 local terms energy: -140.487341 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -47.049 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: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.284072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.284072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.425777 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.001 local terms energy: -166.513696 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -593.289565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.289565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546382 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.042 local terms energy: -154.673978 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -599.626137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748238 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.002 local terms energy: -162.256645 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -604.738758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.282123 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -166.227305 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -581.458010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671680 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.000 local terms energy: -154.834408 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -585.083366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.423559 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.000 local terms energy: -152.463028 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.983 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: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -542.776877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.776877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.295065 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.003 local terms energy: -129.046412 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -47.906 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: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -545.912802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.912802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.672842 (E_RNA) where: Base-Base interactions energy: -390.049 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.569 local terms energy: -156.054821 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -561.659844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159277 (E_RNA) where: Base-Base interactions energy: -415.348 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.009 local terms energy: -146.802670 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.975 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: 343 Temperature: 1.350000 Total energy: -547.055730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.055730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500918 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.013 local terms energy: -138.354077 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.775 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: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -609.019686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.027469 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -166.370 Base-Backbone interact. energy: 0.473 local terms energy: -169.746464 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -595.292884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.708266 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.002 local terms energy: -157.190508 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.141 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -587.192047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.877467 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.126 local terms energy: -156.983011 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.959 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -598.022416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267220 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.002 local terms energy: -165.800402 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.873 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -587.201456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442432 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.000 local terms energy: -158.036173 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -583.569311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.569311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815414 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.002 local terms energy: -148.373598 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.686 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -548.092746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.092746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.465807 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.002 local terms energy: -137.076380 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -46.000 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -555.321178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405059 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -154.669 Base-Backbone interact. energy: 0.267 local terms energy: -149.088505 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -44.706 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -566.749351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.749351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057591 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.000 local terms energy: -153.867308 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.526 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: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -540.919659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.919659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612321 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.280 local terms energy: -142.431708 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -47.121 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -609.475292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.475292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.698065 (E_RNA) where: Base-Base interactions energy: -451.418 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.001 local terms energy: -158.867528 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -601.483202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.483202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665859 (E_RNA) where: Base-Base interactions energy: -445.351 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.042 local terms energy: -156.272950 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -49.501 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -592.301027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.301027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593793 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.002 local terms energy: -153.208910 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -601.186146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.186146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554017 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.008 local terms energy: -163.756354 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -578.495189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578749 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.169 local terms energy: -149.287899 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -49.148 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: 345 Temperature: 1.150000 Total energy: -578.987392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480608 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.501 local terms energy: -156.540972 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -566.218053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.218053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432046 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.002 local terms energy: -148.702519 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.215 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -556.188098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.188098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.311400 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.005 local terms energy: -150.096345 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -552.539519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890616 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.166 local terms energy: -143.326628 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -545.125729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.927419 (E_RNA) where: Base-Base interactions energy: -392.908 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.366 local terms energy: -152.653221 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -616.315116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.315116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.618659 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.000 local terms energy: -169.789399 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -51.433 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.260915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409302 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.001 local terms energy: -158.159327 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.462 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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -601.706148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913778 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -169.761245 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -579.407943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847295 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.003 local terms energy: -150.759816 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -47.285 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -576.732184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935332 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.019 local terms energy: -155.858945 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -49.137 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: 346 Temperature: 1.150000 Total energy: -574.363055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.363055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550970 (E_RNA) where: Base-Base interactions energy: -419.455 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.004 local terms energy: -155.091386 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.456 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -558.764001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.839871 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.303 local terms energy: -139.104218 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.360 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: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -562.478424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.478424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805628 (E_RNA) where: Base-Base interactions energy: -414.290 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.593 local terms energy: -147.923319 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -547.806146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375973 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -158.905 Base-Backbone interact. energy: 1.273 local terms energy: -133.311161 where: bonds (distance) C4'-P energy: -9.115 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -540.929508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.215975 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.034 local terms energy: -130.953519 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -622.466143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.466143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.639561 (E_RNA) where: Base-Base interactions energy: -450.078 where: short stacking energy: -175.560 Base-Backbone interact. energy: -0.000 local terms energy: -172.560995 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.431396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.431396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.665335 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.001 local terms energy: -168.737942 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -600.848284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.030426 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.045 local terms energy: -165.457753 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -595.156927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.569234 (E_RNA) where: Base-Base interactions energy: -434.165 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.001 local terms energy: -161.403475 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -592.375917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538227 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.290 local terms energy: -158.571571 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.837 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: 347 Temperature: 1.150000 Total energy: -562.998690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.998690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485602 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.001 local terms energy: -152.858935 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -555.893424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.826330 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.017 local terms energy: -145.913639 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -564.323694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.323694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619461 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.002 local terms energy: -151.066348 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -542.108968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561275 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.001 local terms energy: -136.665164 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -44.874 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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -528.776096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143458 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.023 local terms energy: -122.767404 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -47.569 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -617.667766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.667766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.904200 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -176.626 Base-Backbone interact. energy: -0.004 local terms energy: -168.665169 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -596.541260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.644667 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.003 local terms energy: -159.044870 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -51.967 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -598.115633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.394846 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.001 local terms energy: -155.009088 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -587.186186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.186186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513592 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.005 local terms energy: -160.438516 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.136 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -584.262839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.510821 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.001 local terms energy: -165.756663 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -573.379730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428613 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.131 local terms energy: -150.226769 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -559.495725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.892294 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.014 local terms energy: -145.145964 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -559.703422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.553038 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.630 local terms energy: -143.013542 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -545.018672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.018672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333708 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.001 local terms energy: -133.595630 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.315 (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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -536.056342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.056342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.369868 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.002 local terms energy: -129.254804 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -44.542 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -608.981344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.981344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.289982 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.000 local terms energy: -171.201063 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.322 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -605.099621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322242 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.000 local terms energy: -166.886169 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -51.033 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: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -595.094373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.094373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261804 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.007 local terms energy: -159.572378 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.304 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -600.270783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.270783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.757535 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.001 local terms energy: -158.109177 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -582.483546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.991315 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.012 local terms energy: -151.266094 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -565.557009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047230 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.014 local terms energy: -142.804747 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -566.963014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.963014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.428699 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -159.989 Base-Backbone interact. energy: 0.499 local terms energy: -148.320413 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.129 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -550.234053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.695139 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.047 local terms energy: -143.520708 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -552.541590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.541590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.969181 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.007 local terms energy: -131.639099 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.802 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -540.650218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.321286 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.239 local terms energy: -144.073496 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -601.001679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.165029 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.042 local terms energy: -168.483740 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -610.792093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.792093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924116 (E_RNA) where: Base-Base interactions energy: -442.099 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.000 local terms energy: -168.825305 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -596.537032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662070 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.001 local terms energy: -157.208337 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.924 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: 350 Temperature: 1.050000 Total energy: -593.446842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454528 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -168.105 Base-Backbone interact. energy: 0.652 local terms energy: -161.049853 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.097 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -577.879598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.254934 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.293 local terms energy: -143.041635 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.678 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -576.711075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965946 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.020 local terms energy: -146.497494 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -558.540708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175009 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.001 local terms energy: -140.945279 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -573.872411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022939 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.359 local terms energy: -156.983015 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -48.928 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -548.882552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.882552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079660 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.001 local terms energy: -140.499128 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.214 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: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -546.997946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.685527 (E_RNA) where: Base-Base interactions energy: -407.109 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.234 local terms energy: -140.342451 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -45.888 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -601.081322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332004 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.000 local terms energy: -167.982961 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.339 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -610.534961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.534961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.796053 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.002 local terms energy: -174.728714 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -50.033 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -603.976182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.231283 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.000 local terms energy: -168.240062 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -52.282 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: 351 Temperature: 1.050000 Total energy: -600.188978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607527 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.123 local terms energy: -165.159231 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -51.189 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: 351 Temperature: 1.100000 Total energy: -583.240433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.240433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542578 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.001 local terms energy: -154.515278 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -50.200 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -572.340957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.340957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515647 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.004 local terms energy: -139.584715 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -564.545257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.545257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854908 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.002 local terms energy: -143.480261 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -547.748520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.748520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.092561 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.023 local terms energy: -136.121490 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -45.828 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -537.169867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.169867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.734013 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.001 local terms energy: -144.631613 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -548.609621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023245 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.589 local terms energy: -139.726162 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -48.329 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -611.165311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.165311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.391586 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.001 local terms energy: -166.191059 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -607.569725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.992037 (E_RNA) where: Base-Base interactions energy: -445.354 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.002 local terms energy: -162.635735 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.585 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: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -596.600967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.600967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.927202 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.005 local terms energy: -161.972575 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.282 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: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -591.024105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.327178 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.004 local terms energy: -158.133759 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.573 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -579.839103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179909 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.280 local terms energy: -160.092204 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -567.397845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.397845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913810 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.001 local terms energy: -148.068926 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -566.594958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996885 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.617 local terms energy: -146.828975 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -561.794771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691438 (E_RNA) where: Base-Base interactions energy: -421.162 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.001 local terms energy: -143.817950 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -561.237563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.237563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.875601 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.007 local terms energy: -146.590800 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -538.929912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.929912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.388040 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.007 local terms energy: -136.338838 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -48.007 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -610.823827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.823827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.956931 (E_RNA) where: Base-Base interactions energy: -448.152 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.123 local terms energy: -162.682335 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -600.074526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.260207 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -176.257 Base-Backbone interact. energy: -0.007 local terms energy: -160.047746 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -591.972700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.199809 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.000 local terms energy: -164.341104 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -48.678 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -588.337237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.609298 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.007 local terms energy: -163.531552 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -589.100771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266076 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.001 local terms energy: -158.725618 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -49.498 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -577.809359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092091 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.037 local terms energy: -158.782398 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -50.196 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -564.339087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833480 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.027 local terms energy: -149.842286 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -561.994823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.255253 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.068 local terms energy: -149.599618 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -547.193232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.193232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.407201 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.003 local terms energy: -138.364982 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -539.513979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.513979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899879 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.089 local terms energy: -127.805814 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -45.843 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -603.475078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622552 (E_RNA) where: Base-Base interactions energy: -445.272 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.041 local terms energy: -158.308999 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.928 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: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -608.537352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.537352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781821 (E_RNA) where: Base-Base interactions energy: -450.050 where: short stacking energy: -174.248 Base-Backbone interact. energy: -0.000 local terms energy: -158.731977 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -597.091008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.673167 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.000 local terms energy: -161.164168 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -578.795306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348775 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.001 local terms energy: -155.575422 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -581.785751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.142313 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.156 local terms energy: -157.707988 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.541 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -579.302942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.370949 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.000 local terms energy: -160.765500 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -575.003350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.003350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.409398 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.003 local terms energy: -157.007743 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -576.215285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.469534 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.002 local terms energy: -151.103198 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -562.436634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.681667 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.290 local terms energy: -144.314375 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -48.748 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: 354 Temperature: 1.350000 Total energy: -551.268284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.268284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.859563 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.548 local terms energy: -140.652925 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -606.548861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691297 (E_RNA) where: Base-Base interactions energy: -445.824 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.000 local terms energy: -160.866952 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.881262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.881262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.013930 (E_RNA) where: Base-Base interactions energy: -437.328 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.003 local terms energy: -165.683002 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -600.973653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.973653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.112832 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.123 local terms energy: -161.107574 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -586.472026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.472026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.872261 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.003 local terms energy: -157.144178 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -575.845530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.463835 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.012 local terms energy: -155.748459 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -51.444 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -598.554873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.554873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636443 (E_RNA) where: Base-Base interactions energy: -444.652 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.008 local terms energy: -154.048764 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -567.302370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.542826 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.126 local terms energy: -150.608687 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -557.121008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.121008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296846 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.001 local terms energy: -146.724674 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.933 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -546.719126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.895153 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -159.143 Base-Backbone interact. energy: 0.122 local terms energy: -123.622021 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -536.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.222870 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.001 local terms energy: -127.759713 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -615.406513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.406513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.624490 (E_RNA) where: Base-Base interactions energy: -449.121 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.020 local terms energy: -166.483762 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.005 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -602.802178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891471 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.001 local terms energy: -161.120259 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -592.437580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507173 (E_RNA) where: Base-Base interactions energy: -443.529 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.001 local terms energy: -149.556821 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -586.699798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.183821 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.005 local terms energy: -159.093388 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.231 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -584.040041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.040041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.163840 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.008 local terms energy: -154.323758 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -567.617485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.617485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302072 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.044 local terms energy: -154.040869 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.866 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -561.509461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.509461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683218 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.561 local terms energy: -138.675766 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.357 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -551.384910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.384910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.013432 (E_RNA) where: Base-Base interactions energy: -405.725 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.010 local terms energy: -146.278161 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -49.127 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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -547.112456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.112456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.696838 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.004 local terms energy: -129.667780 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -555.099512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.190405 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.004 local terms energy: -146.293836 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -46.655 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -613.945300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.945300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.040187 (E_RNA) where: Base-Base interactions energy: -450.331 where: short stacking energy: -176.138 Base-Backbone interact. energy: -0.001 local terms energy: -163.707535 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.783 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: 357 Temperature: 0.950000 Total energy: -601.123527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230211 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.001 local terms energy: -166.026608 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -590.337722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.337722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665235 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.004 local terms energy: -147.698892 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.903 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: 357 Temperature: 1.050000 Total energy: -578.563387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.563387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.006128 (E_RNA) where: Base-Base interactions energy: -421.193 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.002 local terms energy: -157.810301 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -586.583400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701529 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.122 local terms energy: -154.567409 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.180 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: 357 Temperature: 1.150000 Total energy: -576.202667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293982 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -165.480 Base-Backbone interact. energy: 0.655 local terms energy: -147.405499 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -565.100745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486819 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.033 local terms energy: -153.166399 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -45.852 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -574.423417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.423417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563693 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.160 local terms energy: -145.790453 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.482 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -531.295269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.295269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.857156 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.001 local terms energy: -127.758450 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -44.949 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -539.602362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.602362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825264 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -150.063 Base-Backbone interact. energy: 0.005 local terms energy: -137.206618 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -47.932 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -615.418319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.418319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.484338 (E_RNA) where: Base-Base interactions energy: -446.362 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.002 local terms energy: -169.120331 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -50.979 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: 358 Temperature: 0.950000 Total energy: -606.458771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.458771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552107 (E_RNA) where: Base-Base interactions energy: -444.142 where: short stacking energy: -167.544 Base-Backbone interact. energy: 0.475 local terms energy: -162.885096 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.357 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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -592.184717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.317294 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.014 local terms energy: -162.539356 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.295 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -584.609385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243857 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.172 local terms energy: -159.612800 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -587.686199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.716608 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.053 local terms energy: -159.132789 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -574.257813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.257813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.849247 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.000 local terms energy: -145.176194 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.069 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -563.659800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.659800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994223 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.003 local terms energy: -148.315195 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.939 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -551.286033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.286033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.922341 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.297 local terms energy: -141.123707 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -554.661865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.661865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.991871 (E_RNA) where: Base-Base interactions energy: -403.094 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.227 local terms energy: -151.670378 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.630 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: 358 Temperature: 1.350000 Total energy: -526.504875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.504875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846665 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.006 local terms energy: -115.550907 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -44.396 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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -605.806403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.806403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999970 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.239 local terms energy: -173.126861 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.145 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -605.550629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.884383 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.000 local terms energy: -167.812891 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -589.426755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716672 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.019 local terms energy: -155.853160 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.675 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -594.531255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.531255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100613 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -166.304455 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -578.303708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572039 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.012 local terms energy: -153.911411 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.332 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -572.354535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.354535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.559660 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.004 local terms energy: -140.966717 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.198 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: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -567.984422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.984422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093390 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.001 local terms energy: -138.163746 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.111113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.201784 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.281 local terms energy: -143.434051 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -554.147461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621343 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.005 local terms energy: -136.189703 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -47.959 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: 359 Temperature: 1.350000 Total energy: -535.833315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.833315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372447 (E_RNA) where: Base-Base interactions energy: -401.465 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.163 local terms energy: -135.544612 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -615.411559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.411559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.525025 (E_RNA) where: Base-Base interactions energy: -447.385 where: short stacking energy: -179.002 Base-Backbone interact. energy: -0.000 local terms energy: -168.140088 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -599.155520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.155520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.278328 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.002 local terms energy: -157.133587 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -604.308256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.549828 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.254 local terms energy: -173.892650 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -596.045131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.045131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.171782 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.005 local terms energy: -162.090438 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.138 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -575.793776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020099 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.312 local terms energy: -153.112031 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.976 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -568.035935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.035935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.196582 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.003 local terms energy: -152.126966 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -46.469 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -568.474694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.474694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086714 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.593 local terms energy: -151.750051 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -565.801284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239090 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.003 local terms energy: -154.218181 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -551.274366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.717010 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.002 local terms energy: -144.248679 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -536.855730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.190067 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.032 local terms energy: -136.473230 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -614.101571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.101571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.399763 (E_RNA) where: Base-Base interactions energy: -444.125 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.002 local terms energy: -170.272449 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -50.551 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -611.089362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.089362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.180928 (E_RNA) where: Base-Base interactions energy: -444.183 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.125 local terms energy: -166.872715 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -590.003296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.194012 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.003 local terms energy: -157.623342 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.159 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -590.483020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711195 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.001 local terms energy: -161.151815 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -588.411214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426188 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.000 local terms energy: -152.730534 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.523 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -570.374756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584969 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.129 local terms energy: -143.754146 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -572.519796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.519796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686927 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.007 local terms energy: -155.789715 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -562.250055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773034 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.004 local terms energy: -142.172759 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -546.122998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.122998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.289444 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.001 local terms energy: -132.426279 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.131 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -543.411029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.707034 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.004 local terms energy: -131.413485 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -45.117 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -616.417397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.417397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.674301 (E_RNA) where: Base-Base interactions energy: -448.658 where: short stacking energy: -174.333 Base-Backbone interact. energy: -0.008 local terms energy: -168.008430 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.604 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -605.140221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.140221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321094 (E_RNA) where: Base-Base interactions energy: -446.655 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.002 local terms energy: -158.663885 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -51.947 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -594.184527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.184527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435687 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.001 local terms energy: -163.647231 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -597.173190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413253 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.260 local terms energy: -158.256465 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -583.602532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.602532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.050031 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.005 local terms energy: -153.860713 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.199 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: 362 Temperature: 1.150000 Total energy: -581.828800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.828800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077672 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.000 local terms energy: -156.627119 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -578.728178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.728178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136205 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.239 local terms energy: -152.200117 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -562.819889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.819889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418712 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.005 local terms energy: -149.191927 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -550.133517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.133517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016562 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.004 local terms energy: -143.392219 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -539.067941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.287614 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.001 local terms energy: -135.696620 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.964 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -612.603209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.603209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.817087 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -177.889 Base-Backbone interact. energy: -0.015 local terms energy: -165.995911 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -50.033 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -607.200598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.200598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.516627 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.005 local terms energy: -166.723108 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -588.217281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539605 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.000 local terms energy: -153.537664 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -581.599406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.599406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.601827 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.395 local terms energy: -149.122597 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 1.002 (S_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: 363 Temperature: 1.100000 Total energy: -585.002173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182352 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -165.873 Base-Backbone interact. energy: 0.356 local terms energy: -152.652270 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -590.493148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.493148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688271 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.001 local terms energy: -160.840126 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.154 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -567.450077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145257 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.007 local terms energy: -146.505635 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -558.557899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.679872 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.625 local terms energy: -137.578969 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -555.843033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143918 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.597 local terms energy: -137.603656 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -547.621372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.621372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.761203 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.647 local terms energy: -150.890296 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -46.690 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -618.764213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.764213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.949371 (E_RNA) where: Base-Base interactions energy: -448.751 where: short stacking energy: -177.296 Base-Backbone interact. energy: -0.001 local terms energy: -170.197256 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.860 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: 364 Temperature: 0.950000 Total energy: -611.067427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.284193 (E_RNA) where: Base-Base interactions energy: -454.933 where: short stacking energy: -176.765 Base-Backbone interact. energy: -0.042 local terms energy: -156.309042 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.347 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -586.106505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.463134 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.000 local terms energy: -159.280831 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.192 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -590.016261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343124 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.000 local terms energy: -153.359768 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -582.553434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.619680 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.242 local terms energy: -152.515708 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -586.942442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.942442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311194 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.001 local terms energy: -160.123063 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -552.525183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.525183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.935686 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.004 local terms energy: -135.304874 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -555.544113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.805238 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.018 local terms energy: -146.144893 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -553.207945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.929032 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.001 local terms energy: -146.064475 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -49.197 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -537.629223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.629223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.986266 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.041 local terms energy: -137.666157 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -47.087 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -616.197746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.197746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.505516 (E_RNA) where: Base-Base interactions energy: -445.627 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.000 local terms energy: -170.878581 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -599.174494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.174494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.263334 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.044 local terms energy: -157.748382 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -51.085 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -591.577888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.577888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926015 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.575 local terms energy: -160.532757 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.259 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: 365 Temperature: 1.050000 Total energy: -600.514420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.514420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.764331 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.001 local terms energy: -161.701282 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -52.240 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -581.189422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.189422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413508 (E_RNA) where: Base-Base interactions energy: -424.357 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.006 local terms energy: -157.050319 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -586.628151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653996 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.001 local terms energy: -161.413559 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -549.920591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120760 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.007 local terms energy: -142.514486 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -573.924850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.472525 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.240 local terms energy: -144.641311 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -49.779 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: 365 Temperature: 1.300000 Total energy: -559.151104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.409393 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.280 local terms energy: -139.368833 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -533.644951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.644951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.211384 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.003 local terms energy: -120.645694 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -43.470 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -615.503402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.503402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.743379 (E_RNA) where: Base-Base interactions energy: -447.700 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.002 local terms energy: -168.041671 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -590.686243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193315 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.001 local terms energy: -159.441416 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -47.257 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -605.807574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.807574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981982 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.002 local terms energy: -166.569271 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.265 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: 366 Temperature: 1.050000 Total energy: -596.696440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963015 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.173 local terms energy: -162.830475 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.964 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -589.059006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.059006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.717412 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.519 local terms energy: -159.503800 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -573.032001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681871 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.001 local terms energy: -148.555513 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -576.335249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.335249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823888 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.002 local terms energy: -153.426464 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -540.960741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.960741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540300 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.002 local terms energy: -143.550902 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -539.155788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.637567 (E_RNA) where: Base-Base interactions energy: -397.040 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.255 local terms energy: -143.342832 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 1.482 (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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -553.492310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.827070 (E_RNA) where: Base-Base interactions energy: -408.311 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.002 local terms energy: -145.513911 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -621.356854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.356854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.536616 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.000 local terms energy: -168.933815 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -52.089 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: 367 Temperature: 0.950000 Total energy: -607.488033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.683240 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.003 local terms energy: -169.146212 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -588.018582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188543 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.004 local terms energy: -161.377382 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.851 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -588.194901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767172 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.330 local terms energy: -158.470221 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -585.734231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.072792 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.223 local terms energy: -163.307479 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -573.510596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.510596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857778 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.001 local terms energy: -143.523441 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.911 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: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -564.313860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914690 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.001 local terms energy: -153.136953 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -545.919856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.919856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.204298 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.195 local terms energy: -135.799381 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -45.191 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -545.849360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.849360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.472536 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.004 local terms energy: -141.319084 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -531.219992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.219992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814908 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.157 local terms energy: -132.387209 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -48.818 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -611.836920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.836920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156462 (E_RNA) where: Base-Base interactions energy: -446.537 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.006 local terms energy: -165.613639 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.015 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: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -601.194507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.194507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.563201 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.000 local terms energy: -160.285654 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -597.692111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.692111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849787 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.245 local terms energy: -167.030265 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -49.619 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.757487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983924 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.002 local terms energy: -152.426584 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.646 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -581.436395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.436395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272245 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.003 local terms energy: -159.311569 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -582.258647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455943 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.004 local terms energy: -162.303029 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -49.884 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -553.272592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.272592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.529425 (E_RNA) where: Base-Base interactions energy: -419.142 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.178 local terms energy: -134.209660 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -565.858713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.980790 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.043 local terms energy: -138.315801 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -48.497 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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -529.598917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.598917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.001155 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.007 local terms energy: -136.957026 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -44.583 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -540.171140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.171140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.384807 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.013 local terms energy: -138.058909 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -607.146981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309165 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.003 local terms energy: -167.377380 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -603.779583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.779583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974016 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.000 local terms energy: -163.298511 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -597.274238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650672 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.041 local terms energy: -156.971554 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.919 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -584.900170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.900170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369526 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.002 local terms energy: -146.570393 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -48.459 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -581.220821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433983 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.004 local terms energy: -144.647054 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -570.241877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.241877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.569637 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.027 local terms energy: -147.769186 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -551.628651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.866855 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.001 local terms energy: -136.044461 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -562.514163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.514163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.966943 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.004 local terms energy: -142.710009 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -544.013960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.829670 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.001 local terms energy: -147.214239 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.214 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -538.899949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.899949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.735120 (E_RNA) where: Base-Base interactions energy: -407.012 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.048 local terms energy: -133.822079 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -614.104676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.104676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212207 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.001 local terms energy: -172.209711 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.911 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -601.218218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558648 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.002 local terms energy: -157.166909 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -606.590127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.590127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.826370 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.001 local terms energy: -165.919465 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -48.877 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -588.034944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287473 (E_RNA) where: Base-Base interactions energy: -442.126 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.047 local terms energy: -146.114432 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -50.095 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -576.458504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267414 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.138 local terms energy: -156.141612 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -575.146211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550929 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.006 local terms energy: -146.773954 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -568.693981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.693981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.043955 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.017 local terms energy: -145.455055 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -49.357 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -555.881146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.881146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216132 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.165 local terms energy: -141.264253 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -560.538457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.538457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857065 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.000 local terms energy: -147.699780 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -45.728 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -537.873423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.873423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.177429 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.160 local terms energy: -127.068287 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -47.103 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -619.988217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.988217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.124479 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.577 local terms energy: -171.867180 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -52.635 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.308847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.308847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.433552 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.004 local terms energy: -165.435152 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.871 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.068608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239033 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.001 local terms energy: -156.406405 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -596.983285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.983285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179250 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.492 local terms energy: -163.130494 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -582.508308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.913532 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.638 local terms energy: -158.148934 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -46.783 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: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -580.298757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358920 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.007 local terms energy: -148.632260 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -556.606030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.606030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.750497 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.019 local terms energy: -139.081129 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.195 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -556.692981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842496 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.002 local terms energy: -153.281107 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.111 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -560.279078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.279078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677144 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.006 local terms energy: -142.669295 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -529.825527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.825527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314060 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.046 local terms energy: -125.195692 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -600.900967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.949496 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.044 local terms energy: -162.155496 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.812 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: 372 Temperature: 0.950000 Total energy: -603.157987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292617 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.000 local terms energy: -167.140485 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -51.311 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -586.888527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.065186 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.002 local terms energy: -149.588352 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -584.665932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148359 (E_RNA) where: Base-Base interactions energy: -436.565 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.007 local terms energy: -148.576404 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -584.959409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.959409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320701 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -174.179 Base-Backbone interact. energy: 0.039 local terms energy: -149.341334 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.627 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: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -580.428413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.428413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618110 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.002 local terms energy: -159.917914 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.690475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119514 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.007 local terms energy: -156.381977 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -560.742495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988990 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.001 local terms energy: -135.909807 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -47.815 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: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -555.868399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.868399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.694146 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.419 local terms energy: -143.893757 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -48.196 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -564.371362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.371362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699435 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.001 local terms energy: -148.629740 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.684953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.819440 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.813567 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.455 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -601.044619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362536 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.005 local terms energy: -156.195915 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -595.536133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.536133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768667 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.005 local terms energy: -157.958731 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -588.223576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.223576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343513 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.000 local terms energy: -159.562599 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -47.508 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -583.394914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.858912 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.001 local terms energy: -152.996795 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -577.521643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757015 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.006 local terms energy: -139.046751 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -557.408084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.533834 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.014 local terms energy: -140.498069 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -556.855118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403995 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.001 local terms energy: -146.796669 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.674 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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -545.973669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.973669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212625 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.249 local terms energy: -133.819502 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -46.170 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: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -548.469738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574587 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.383 local terms energy: -145.367313 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.955 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.091831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.562794 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.211 local terms energy: -171.758683 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -599.982400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646272 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -162.266867 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -601.701579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964918 (E_RNA) where: Base-Base interactions energy: -437.797 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.047 local terms energy: -164.120399 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.292944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499929 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.002 local terms energy: -165.804267 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.216 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -577.574763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.923045 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.002 local terms energy: -147.118506 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -51.040 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: 374 Temperature: 1.150000 Total energy: -578.844103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.281067 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.003 local terms energy: -156.480836 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -567.587711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.587711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857267 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.000 local terms energy: -158.646271 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -559.861717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.861717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269910 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.005 local terms energy: -149.150378 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.486 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -553.432387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.432387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.809605 (E_RNA) where: Base-Base interactions energy: -401.642 where: short stacking energy: -155.913 Base-Backbone interact. energy: -1.205 local terms energy: -150.962025 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -545.770149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.770149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.084341 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.148 local terms energy: -138.575055 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.803127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.803127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897868 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.042 local terms energy: -162.201833 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -600.675689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.675689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767471 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.000 local terms energy: -171.414795 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -590.503787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.503787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682581 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.578 local terms energy: -148.289083 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -590.511678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549186 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.002 local terms energy: -157.891138 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -48.867 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: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -584.254833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.552461 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.001 local terms energy: -162.325768 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -578.543382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771879 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.001 local terms energy: -148.441562 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -564.639484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.639484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006706 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.042 local terms energy: -146.829230 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -48.651 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: 375 Temperature: 1.250000 Total energy: -560.270929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865499 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.002 local terms energy: -142.997340 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.691 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: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -555.208172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.208172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.811057 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.036 local terms energy: -136.861155 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -49.979 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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -536.157600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.433293 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -152.696 Base-Backbone interact. energy: 0.406 local terms energy: -128.817136 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -46.719 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.016552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.255828 (E_RNA) where: Base-Base interactions energy: -444.650 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.017 local terms energy: -162.588996 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -53.123 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -602.623744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.623744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863384 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.000 local terms energy: -162.380087 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.584 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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -606.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471223 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.001 local terms energy: -166.155460 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -582.888008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.888008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145226 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.027 local terms energy: -159.422587 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -48.285 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -585.763259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.763259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075352 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.004 local terms energy: -158.728878 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.906 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: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -573.787822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614231 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.001 local terms energy: -167.108877 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.826 (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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -565.972950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.972950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775995 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.638 local terms energy: -151.619149 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -555.245648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.245648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.842268 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.004 local terms energy: -141.058320 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -550.421928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.421928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.678031 (E_RNA) where: Base-Base interactions energy: -400.939 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.021 local terms energy: -149.717942 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -47.860 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -558.088434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.088434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473542 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.028 local terms energy: -151.628315 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -50.716 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -607.159050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.159050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487541 (E_RNA) where: Base-Base interactions energy: -448.799 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.003 local terms energy: -158.685260 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -593.364670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747271 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.002 local terms energy: -161.678403 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -595.815696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013015 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.003 local terms energy: -157.881685 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.779 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: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -588.161261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.161261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422468 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.004 local terms energy: -152.950934 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.476 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -585.326428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862169 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.000 local terms energy: -154.216276 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -570.628586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.628586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052306 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.045 local terms energy: -147.586510 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -566.132120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336172 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.005 local terms energy: -146.974775 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -47.486 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: 377 Temperature: 1.250000 Total energy: -553.791804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.791804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.001540 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.426 local terms energy: -134.768676 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -550.339661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.935571 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.027 local terms energy: -138.394732 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -550.979921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.979921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.575271 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.016 local terms energy: -138.211525 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -46.063 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -607.589852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.589852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.702330 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.003 local terms energy: -161.375319 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -598.527943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122199 (E_RNA) where: Base-Base interactions energy: -442.119 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.044 local terms energy: -156.959612 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.603 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -585.118292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.118292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.296962 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.096 local terms energy: -152.696499 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -592.944392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172674 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.000 local terms energy: -154.416352 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.212 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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -585.100565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285378 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.123 local terms energy: -147.266271 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -570.185764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.399243 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.046 local terms energy: -142.564030 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -554.409602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.007504 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -158.961 Base-Backbone interact. energy: 0.120 local terms energy: -141.878039 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -548.803558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.803558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.470609 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.002 local terms energy: -138.152741 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -48.129 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -555.798786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340296 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.758 local terms energy: -150.238183 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -50.116 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -540.818906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.818906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328945 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.013 local terms energy: -140.026394 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -606.185899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.185899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.316574 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.002 local terms energy: -166.355867 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -598.227552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302025 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -171.100 Base-Backbone interact. energy: 0.692 local terms energy: -158.308588 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -592.850846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.054513 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -160.579821 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -582.909092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.909092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140337 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.004 local terms energy: -156.985696 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -571.171624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.171624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340761 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.028 local terms energy: -138.431112 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.229 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -574.704369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.140961 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -164.913 Base-Backbone interact. energy: 0.113 local terms energy: -151.275404 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -555.805223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.805223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.379393 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.002 local terms energy: -131.888593 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -566.549772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810333 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.001 local terms energy: -149.476928 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.481 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -560.116761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.474074 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.009 local terms energy: -144.784581 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.547 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -533.026072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.026072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.453151 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.005 local terms energy: -127.196936 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -596.626410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911838 (E_RNA) where: Base-Base interactions energy: -441.176 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.008 local terms energy: -155.727506 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.226 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -609.000379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.000379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217319 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -177.193 Base-Backbone interact. energy: -0.022 local terms energy: -164.621723 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.453 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -600.408120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.577358 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.257 local terms energy: -164.299220 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -582.358516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648253 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.046 local terms energy: -151.451331 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -50.730 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -568.759204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.759204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632557 (E_RNA) where: Base-Base interactions energy: -411.919 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.011 local terms energy: -157.702615 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -567.720979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.205705 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.033 local terms energy: -151.803129 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.821 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -569.234402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577746 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -159.802 Base-Backbone interact. energy: 0.058 local terms energy: -153.754374 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -555.948130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.141260 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.217 local terms energy: -145.531178 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.997 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -543.515753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.515753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.183643 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.024 local terms energy: -134.588202 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -565.701910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.701910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073493 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.000 local terms energy: -156.173207 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.617 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -596.577464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842323 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.009 local terms energy: -161.562115 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -603.898423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.110967 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.049 local terms energy: -161.697472 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -592.144677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.144677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.676065 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.020 local terms energy: -157.550252 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -592.331596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522171 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.019 local terms energy: -163.294608 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -577.777970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935414 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.001 local terms energy: -144.916952 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -584.347282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.347282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602505 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.395 local terms energy: -159.601892 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -563.134409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378397 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.012 local terms energy: -147.676203 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -46.616 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -534.842025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.842025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.073184 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.078 local terms energy: -135.773035 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -47.123 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: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -536.403840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881180 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.020 local terms energy: -136.834213 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -549.678285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.678285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368016 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.001 local terms energy: -139.119164 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -601.664463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.856606 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.019 local terms energy: -160.087390 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -602.356598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875914 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.001 local terms energy: -162.788396 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -595.953531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052513 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.001 local terms energy: -155.793070 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -579.676097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787125 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.002 local terms energy: -147.388041 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.858 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -583.617570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.875212 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.005 local terms energy: -152.517237 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.090 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: 382 Temperature: 1.150000 Total energy: -564.357535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.357535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.877625 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.001 local terms energy: -144.110355 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -558.665062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.665062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.703402 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.123 local terms energy: -138.325416 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.381 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: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -552.009241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626099 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.129 local terms energy: -141.587807 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -49.377 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -559.251063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.251063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.740268 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.006 local terms energy: -135.773203 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -47.448 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -537.125938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.422840 (E_RNA) where: Base-Base interactions energy: -406.985 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.002 local terms energy: -130.757475 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -610.646056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.646056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880652 (E_RNA) where: Base-Base interactions energy: -445.280 where: short stacking energy: -169.855 Base-Backbone interact. energy: 0.311 local terms energy: -165.911331 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.780 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -594.011103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626464 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.363 local terms energy: -161.445314 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -599.760450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060602 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -178.086 Base-Backbone interact. energy: -0.003 local terms energy: -157.812590 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.101 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: 383 Temperature: 1.050000 Total energy: -592.160017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371886 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.001 local terms energy: -161.154847 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -575.558561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681317 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.130 local terms energy: -154.403700 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.185 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: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -575.012532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.012532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545787 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.003 local terms energy: -145.211830 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -570.943579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295601 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.001 local terms energy: -157.235413 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -50.240 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -554.862483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525329 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.084 local terms energy: -137.962631 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -45.313 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -541.292935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.292935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.973327 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.175 local terms energy: -136.568329 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -49.558 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: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -543.356926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.356926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.040627 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.002 local terms energy: -138.749882 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.527401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.527401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.044971 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.001 local terms energy: -168.709754 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -51.407 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: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -599.868373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.868373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.160348 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.019 local terms energy: -160.567493 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -600.156730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.156730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432070 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -174.480 Base-Backbone interact. energy: -0.023 local terms energy: -160.123202 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -587.400264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.400264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578289 (E_RNA) where: Base-Base interactions energy: -435.264 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.004 local terms energy: -152.310326 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.247 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -586.962537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.962537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084887 (E_RNA) where: Base-Base interactions energy: -429.382 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.093 local terms energy: -157.609701 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.300 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: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -584.149432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222709 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.002 local terms energy: -158.612333 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.490 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -553.356761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641560 (E_RNA) where: Base-Base interactions energy: -409.867 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.003 local terms energy: -143.772185 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -556.515503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.515503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.065656 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.002 local terms energy: -140.562700 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -543.765173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966684 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.006 local terms energy: -134.903259 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -45.779 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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -558.590234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.590234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.085820 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.041 local terms energy: -145.142088 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.606459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.606459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.938065 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -172.747 Base-Backbone interact. energy: -0.042 local terms energy: -167.029455 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -600.105719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363300 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.014 local terms energy: -165.281915 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -49.512 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -602.044118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.044118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.210876 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.004 local terms energy: -163.206526 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -590.707692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.931460 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.001 local terms energy: -155.611444 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.441 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -583.437790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.640640 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.004 local terms energy: -149.081214 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -50.070 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -581.953599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525538 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.001 local terms energy: -159.750207 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -51.661 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: 385 Temperature: 1.200000 Total energy: -556.796737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.796737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296116 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.007 local terms energy: -147.093440 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -572.174413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542140 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -166.662 Base-Backbone interact. energy: 0.403 local terms energy: -151.745991 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -49.090 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: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -555.349296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597878 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.003 local terms energy: -141.718324 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -48.999 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -547.732667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107087 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.042 local terms energy: -130.882449 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.374 (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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -615.603823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.603823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.691408 (E_RNA) where: Base-Base interactions energy: -447.988 where: short stacking energy: -174.020 Base-Backbone interact. energy: 0.683 local terms energy: -168.386609 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -599.528263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724674 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.001 local terms energy: -165.025177 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -589.970809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245214 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.001 local terms energy: -154.526698 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.678 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -597.318880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.318880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754710 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.001 local terms energy: -157.708854 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -577.195084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679476 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.289 local terms energy: -150.866479 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -582.820002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.178955 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.005 local terms energy: -158.332336 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -565.367909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831194 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.174 local terms energy: -140.131744 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -541.887291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.887291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371539 (E_RNA) where: Base-Base interactions energy: -407.112 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.050 local terms energy: -135.209963 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -45.502 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: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -560.821169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.821169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653703 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.001 local terms energy: -147.560250 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -551.600809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.600809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168131 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.001 local terms energy: -144.460813 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -604.633642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045349 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.001 local terms energy: -163.505075 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -603.154590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.238985 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.003 local terms energy: -166.483753 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -52.377 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -595.340841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816611 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.023 local terms energy: -159.242475 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -592.878206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.878206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018879 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.010 local terms energy: -165.795831 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -578.363029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.363029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.570836 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.005 local terms energy: -137.412804 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -49.770 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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -584.079777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420447 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.000 local terms energy: -154.920722 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -570.538188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.538188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929406 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.008 local terms energy: -145.593508 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -569.271654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.271654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556324 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.218 local terms energy: -150.381356 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.601 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -533.043858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.043858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.545098 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -152.216 Base-Backbone interact. energy: 0.321 local terms energy: -125.932121 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -555.616012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.716611 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.003 local terms energy: -140.686222 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -49.125 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: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -615.333250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.333250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.498077 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.000 local terms energy: -172.580879 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -598.239951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.312511 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.000 local terms energy: -159.359330 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -588.677490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850314 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -167.117 Base-Backbone interact. energy: 3.810 local terms energy: -158.688849 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -596.465979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760988 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.001 local terms energy: -162.968806 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.595 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -582.157324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.157324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.319277 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.002 local terms energy: -151.000312 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -566.695975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.802523 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.001 local terms energy: -147.953483 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -49.062 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: 388 Temperature: 1.200000 Total energy: -579.226330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.704607 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.001 local terms energy: -151.651133 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -52.533 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: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -561.582605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029903 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.011 local terms energy: -151.997191 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -49.598 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: 388 Temperature: 1.300000 Total energy: -553.983539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465166 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.003 local terms energy: -143.750768 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -46.892 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -542.105811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.105811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.061128 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.597 local terms energy: -134.600717 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -596.633189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.633189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.127865 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.002 local terms energy: -158.494713 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -589.794279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031318 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.013 local terms energy: -157.557778 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -595.177335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454104 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.126 local terms energy: -158.988274 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.365 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -608.757669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.757669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.850068 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.001 local terms energy: -168.405904 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -52.036 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: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -579.107347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.107347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602919 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.002 local terms energy: -157.262180 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -564.199217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.199217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397882 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.004 local terms energy: -137.588283 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -567.982371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.194866 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.001 local terms energy: -144.999183 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -49.114 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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -565.501139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797657 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.015 local terms energy: -151.210304 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -558.089164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527499 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.007 local terms energy: -146.299410 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.380 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -542.694941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.694941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.852096 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.075 local terms energy: -143.243771 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -597.096954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456115 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.004 local terms energy: -164.684772 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -598.608673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.608673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.945133 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.330 local terms energy: -158.158485 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -595.062187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.446272 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -169.032 Base-Backbone interact. energy: 0.133 local terms energy: -162.678804 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -589.976083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392228 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.037 local terms energy: -163.501589 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.736 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: 390 Temperature: 1.100000 Total energy: -575.512524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.643977 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.001 local terms energy: -148.290871 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -588.496743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.496743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.598512 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.005 local terms energy: -158.606662 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -583.690131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.690131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930969 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.001 local terms energy: -150.040832 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -52.251 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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -566.632862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.799530 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.171 local terms energy: -149.787554 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -541.987195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.987195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.360470 (E_RNA) where: Base-Base interactions energy: -403.632 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.086 local terms energy: -138.998933 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -557.444099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.444099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.870637 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.007 local terms energy: -147.276563 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -604.705471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921518 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.042 local terms energy: -165.552513 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -603.187163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.187163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459856 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.041 local terms energy: -172.355163 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -587.076361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.076361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146116 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.001 local terms energy: -153.898156 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -590.970272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167852 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.002 local terms energy: -155.906931 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -575.236808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377537 (E_RNA) where: Base-Base interactions energy: -424.053 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.007 local terms energy: -151.317503 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -588.752514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147192 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.001 local terms energy: -161.448219 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.825 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -568.409670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.801048 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.007 local terms energy: -147.595199 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -536.117703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.117703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730992 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.061 local terms energy: -139.446969 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -560.895069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.895069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138705 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -158.247 Base-Backbone interact. energy: 1.199 local terms energy: -151.183348 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -535.406439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.502315 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.002 local terms energy: -127.202740 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -48.222 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -612.788225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.788225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.012251 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.013 local terms energy: -168.687404 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -604.265300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.265300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.377249 (E_RNA) where: Base-Base interactions energy: -436.463 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.003 local terms energy: -167.910812 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.645 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -597.507264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.868612 (E_RNA) where: Base-Base interactions energy: -441.828 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.001 local terms energy: -156.040511 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -594.186713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236031 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.004 local terms energy: -166.128112 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -588.660844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970561 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.006 local terms energy: -155.286244 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -588.928683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.117053 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.001 local terms energy: -153.155139 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.125 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -544.997916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424458 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.102 local terms energy: -132.570630 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -557.105523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174477 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.003 local terms energy: -139.433627 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -559.158014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.158014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358746 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.002 local terms energy: -141.243569 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -556.066115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.066115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.262840 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.001 local terms energy: -152.479271 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.609 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -606.248603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.248603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.492280 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.001 local terms energy: -161.679444 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -52.016 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -596.766208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.766208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.037436 (E_RNA) where: Base-Base interactions energy: -446.177 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.044 local terms energy: -150.816768 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -47.769 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -599.911263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.224856 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.578 local terms energy: -162.651435 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -584.612903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.680285 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.051 local terms energy: -158.723553 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -48.745 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -582.410324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.586881 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.016 local terms energy: -151.437850 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -540.271196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.271196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.982783 (E_RNA) where: Base-Base interactions energy: -401.443 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.006 local terms energy: -142.667560 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -573.284936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.284936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797586 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.003 local terms energy: -155.243365 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -554.991459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.420843 (E_RNA) where: Base-Base interactions energy: -410.570 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.005 local terms energy: -146.199560 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -548.952685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.154559 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.031 local terms energy: -127.340857 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -46.670 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -548.809045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.809045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.198817 (E_RNA) where: Base-Base interactions energy: -412.431 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.003 local terms energy: -136.764724 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -50.549 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -609.750822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.750822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858000 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.001 local terms energy: -166.363154 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -598.756048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000174 (E_RNA) where: Base-Base interactions energy: -443.156 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.001 local terms energy: -155.843844 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -585.810890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974964 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.241 local terms energy: -156.083355 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.264 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -587.129553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.129553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.361737 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.003 local terms energy: -164.682261 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.277 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: 394 Temperature: 1.100000 Total energy: -580.658990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.827912 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -159.267 Base-Backbone interact. energy: 4.757 local terms energy: -163.615302 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -560.657722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.882329 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.027 local terms energy: -137.911909 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -582.593274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.652407 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.001 local terms energy: -155.824870 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.059 (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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -567.231938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.231938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539114 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.007 local terms energy: -143.486639 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.406 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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -558.060253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.060253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.648034 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.001 local terms energy: -146.317129 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -557.701638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.701638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344834 (E_RNA) where: Base-Base interactions energy: -415.145 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.004 local terms energy: -143.995523 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -606.342404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.342404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461336 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.003 local terms energy: -169.535771 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.474 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -583.556664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699130 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.003 local terms energy: -146.839557 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -602.522440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837062 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.000 local terms energy: -163.530979 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -586.399704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.399704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.676706 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.006 local terms energy: -158.770486 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -581.498718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.498718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100974 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.003 local terms energy: -156.365307 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -574.836598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.235907 (E_RNA) where: Base-Base interactions energy: -421.738 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -153.496274 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -560.325142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.325142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.813179 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.577 local terms energy: -137.241556 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -557.962642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669421 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.577 local terms energy: -151.106272 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -48.518 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -562.844033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416663 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -146.227105 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -547.102356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.102356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.491183 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.009 local terms energy: -136.515815 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -613.701747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.701747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.736856 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.001 local terms energy: -171.025391 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -53.348 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -595.943591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196743 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.002 local terms energy: -159.150962 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -591.757473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975522 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.005 local terms energy: -155.976912 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.376 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -588.376824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.615773 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.000 local terms energy: -156.459787 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -586.079418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.391430 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.065 local terms energy: -153.578639 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -50.861 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -573.726638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.726638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.091259 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.185 local terms energy: -152.025288 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.222 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: 396 Temperature: 1.200000 Total energy: -567.899381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497467 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.006 local terms energy: -146.770696 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -543.315055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.848143 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.525 local terms energy: -130.400936 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -46.809 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -550.730008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.730008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264435 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.018 local terms energy: -140.337069 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -558.546496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.410908 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.001 local terms energy: -141.137595 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -49.199 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -610.415246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.879097 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.002 local terms energy: -173.653778 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -605.272861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472200 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.000 local terms energy: -163.113264 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -583.340096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427951 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.042 local terms energy: -155.137876 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -589.615362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896303 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.395 local terms energy: -157.716701 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -577.557971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.557971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019278 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.000 local terms energy: -152.591607 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.740 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -568.611514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876922 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.001 local terms energy: -150.097806 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -562.582769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.582769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252140 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.000 local terms energy: -148.948628 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -560.763072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.763072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.852050 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.051 local terms energy: -139.558412 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -536.342736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.342736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756742 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.042 local terms energy: -123.877926 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -44.733 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -548.179294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.179294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.462466 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.002 local terms energy: -141.366718 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.273 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -614.482841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.482841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.732492 (E_RNA) where: Base-Base interactions energy: -446.387 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.002 local terms energy: -168.343436 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -600.738556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011607 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.001 local terms energy: -159.755926 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -593.877006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089549 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.000 local terms energy: -159.385841 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -582.486761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.486761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615047 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -148.051080 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -588.102163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337531 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.123 local terms energy: -157.383345 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -51.742 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: 398 Temperature: 1.150000 Total energy: -565.480558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.197744 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.007 local terms energy: -150.179443 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -567.344391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730097 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.009 local terms energy: -151.374139 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -49.415 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -560.293628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.316425 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.002 local terms energy: -145.682861 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.904 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: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -564.029386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381057 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.001 local terms energy: -144.280536 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -552.692332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.692332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044730 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.004 local terms energy: -141.202763 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -49.205 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -608.279602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.527304 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.044 local terms energy: -167.537830 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -602.531170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.531170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587659 (E_RNA) where: Base-Base interactions energy: -443.955 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.412 local terms energy: -158.220711 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.130 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -597.823376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332372 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.000 local terms energy: -170.566294 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -583.924773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.924773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176189 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.000 local terms energy: -153.710102 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -580.373184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864130 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.165 local terms energy: -147.133242 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -573.076600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.770631 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.001 local terms energy: -151.280136 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.459 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: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -577.462456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.525790 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.025 local terms energy: -154.647140 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -572.763728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119087 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.002 local terms energy: -156.009995 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -556.499203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876462 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.019 local terms energy: -139.241782 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -523.432275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.432275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.737333 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.623 local terms energy: -129.220667 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -596.247116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.247116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682002 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.012 local terms energy: -163.069754 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -595.139478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.702549 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.076 local terms energy: -167.255833 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -590.750573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.802522 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.000 local terms energy: -161.160850 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -602.174147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481256 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.001 local terms energy: -164.041911 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.288 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -593.136276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230024 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.001 local terms energy: -157.863100 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -573.913222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.913222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074022 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.162 local terms energy: -156.845260 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.462 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: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -565.147769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384555 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.005 local terms energy: -146.132591 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -560.239388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.239388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.632030 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.292 local terms energy: -147.966639 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.740 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: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -554.912656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.404631 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.003 local terms energy: -140.096665 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -547.126759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562148 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.002 local terms energy: -135.747003 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -594.655158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779306 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.129 local terms energy: -154.737322 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.417 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: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -594.605711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.605711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907367 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.002 local terms energy: -161.244864 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.478 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -594.082277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.082277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267477 (E_RNA) where: Base-Base interactions energy: -444.859 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.001 local terms energy: -149.406758 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.820 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -599.078122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.078122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257943 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.001 local terms energy: -162.263728 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -585.374834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.374834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449353 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.464681 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -565.146106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328257 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.019 local terms energy: -136.134366 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -575.149205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773561 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.004 local terms energy: -159.223227 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.380 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -544.067242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386094 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.006 local terms energy: -138.584665 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -46.241 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: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -541.248217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.248217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.730138 (E_RNA) where: Base-Base interactions energy: -399.347 where: short stacking energy: -145.531 Base-Backbone interact. energy: -0.001 local terms energy: -142.381948 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.074 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: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -538.324621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.324621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743238 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.127 local terms energy: -131.336630 where: bonds (distance) C4'-P energy: -6.115 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -46.239 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -606.061899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152587 (E_RNA) where: Base-Base interactions energy: -442.981 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.002 local terms energy: -163.168896 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.057 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -594.821702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027797 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.163 local terms energy: -161.614490 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -596.543538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357608 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.044 local terms energy: -166.097434 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -592.511593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782639 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.001 local terms energy: -163.583002 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -578.648271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716987 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.000 local terms energy: -144.430995 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -47.665 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -578.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655688 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.001 local terms energy: -148.573449 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -564.904348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101132 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.042 local terms energy: -146.502543 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -560.512648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589269 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.295 local terms energy: -144.808027 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -560.922208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.164129 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.032 local terms energy: -141.577354 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.436 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: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -547.092479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.092479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216320 (E_RNA) where: Base-Base interactions energy: -398.331 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.002 local terms energy: -148.882992 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.049 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -607.758614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.758614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.000738 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.002 local terms energy: -160.313267 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -598.876516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.876516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262601 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.002 local terms energy: -159.870423 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -586.743336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.105931 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.002 local terms energy: -152.738720 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.020 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -604.686832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.862754 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.001 local terms energy: -165.024630 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -591.876462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.051911 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.413 local terms energy: -156.688830 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -567.337318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.337318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791348 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.042 local terms energy: -144.577169 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -564.170052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390486 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.003 local terms energy: -147.533341 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -558.528492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.977378 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.158 local terms energy: -142.926737 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -543.220745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.220745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.736352 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.004 local terms energy: -133.356781 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -544.081447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.081447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.451055 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.004 local terms energy: -148.206592 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -46.318 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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -603.760671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.884575 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.588 local terms energy: -167.583083 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.717 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: 404 Temperature: 0.950000 Total energy: -605.047999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138252 (E_RNA) where: Base-Base interactions energy: -445.479 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.002 local terms energy: -159.656975 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.473 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.559106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765938 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.003 local terms energy: -154.944236 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -593.444239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786740 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -163.000 Base-Backbone interact. energy: 0.008 local terms energy: -163.369966 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -592.125000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468111 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.000 local terms energy: -159.450711 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -553.533882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.198814 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -153.743 Base-Backbone interact. energy: 0.420 local terms energy: -143.213544 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -584.355997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.355997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.509782 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.450 local terms energy: -159.591558 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -46.962 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -567.766612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037566 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.001 local terms energy: -144.512250 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -541.776811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.132210 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.293 local terms energy: -131.708963 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.991 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: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -544.320355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021548 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.002 local terms energy: -142.212421 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -21.373 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: 2.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -602.501289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852736 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.001 local terms energy: -161.087950 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.519147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.519147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.718307 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.001 local terms energy: -161.647922 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -596.565552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.794607 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.001 local terms energy: -159.705436 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -51.544 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -586.526898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884824 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.003 local terms energy: -156.123050 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.486 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: 405 Temperature: 1.100000 Total energy: -585.907179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.907179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.238228 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.123 local terms energy: -153.490203 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -570.304720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726362 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.020 local terms energy: -155.198680 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.405 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -576.236611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457336 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.008 local terms energy: -148.700681 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -559.569483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705669 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.073 local terms energy: -148.063551 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -553.515027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.515027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.015157 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.010 local terms energy: -146.036116 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -537.438819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687397 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.011 local terms energy: -138.988185 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -609.577787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.577787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606194 (E_RNA) where: Base-Base interactions energy: -446.711 where: short stacking energy: -174.340 Base-Backbone interact. energy: -0.001 local terms energy: -162.894125 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -596.235806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527185 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.002 local terms energy: -158.631938 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -600.741824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.940282 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.042 local terms energy: -165.006110 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -581.756297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147602 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.157 local terms energy: -151.376206 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -590.451248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.451248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671484 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.009 local terms energy: -159.764493 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -53.375 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: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -565.910070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.910070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215747 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.005 local terms energy: -144.848686 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -567.983775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.509806 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.004 local terms energy: -144.209702 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -549.943410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223921 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.352 local terms energy: -142.786160 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -48.749 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -533.857920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.857920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.549432 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -149.951 Base-Backbone interact. energy: 0.064 local terms energy: -130.310559 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -535.311450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.311450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.574369 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.009 local terms energy: -127.383731 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -45.347 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -610.482465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.947193 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.042 local terms energy: -164.101918 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -602.366665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424123 (E_RNA) where: Base-Base interactions energy: -446.517 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.002 local terms energy: -155.905588 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -595.032171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.032171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.160221 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.001 local terms energy: -153.837044 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -589.661592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942568 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.000 local terms energy: -153.044150 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.303 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: 407 Temperature: 1.100000 Total energy: -583.999933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254450 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.001 local terms energy: -158.662524 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.302 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: 407 Temperature: 1.150000 Total energy: -585.507784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965947 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.252 local terms energy: -159.727034 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -566.588785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715431 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.000 local terms energy: -146.512983 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -541.579689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.004547 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.245 local terms energy: -134.675324 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -46.188 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: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -551.976111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.976111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.259554 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.088 local terms energy: -142.978748 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -46.915 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -537.655083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.655083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090361 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -151.808 Base-Backbone interact. energy: 0.262 local terms energy: -125.729339 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -46.021 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -605.928041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.928041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.273012 (E_RNA) where: Base-Base interactions energy: -442.492 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.001 local terms energy: -163.780138 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -603.972326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.972326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.983576 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.002 local terms energy: -158.755017 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -590.013308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.013308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154274 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.001 local terms energy: -154.147159 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -595.192453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.432100 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.003 local terms energy: -165.910278 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.240 (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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -586.235813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.650833 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.001 local terms energy: -150.059296 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -576.947634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.329687 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.281 local terms energy: -158.290517 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -575.153494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.153494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471988 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.002 local terms energy: -152.389077 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.318 (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: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -538.758025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.758025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.033734 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.095 local terms energy: -140.357292 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -551.806991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.806991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.148913 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.006 local terms energy: -133.948231 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -50.640 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -542.181306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.181306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373092 (E_RNA) where: Base-Base interactions energy: -400.675 where: short stacking energy: -148.500 Base-Backbone interact. energy: -0.020 local terms energy: -142.678091 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -49.989 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: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -605.240174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.240174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266811 (E_RNA) where: Base-Base interactions energy: -448.041 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.001 local terms energy: -157.225003 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.922 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -594.931907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144370 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.232 local terms energy: -167.728106 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.462 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -594.213105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.213105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675151 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.289 local terms energy: -161.028147 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -594.331591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602446 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.291 local terms energy: -165.749124 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -585.841147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.949135 (E_RNA) where: Base-Base interactions energy: -433.487 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.041 local terms energy: -153.414579 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -577.211141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.211141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.689034 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.281 local terms energy: -149.159520 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -50.489 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -573.421473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610937 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.003 local terms energy: -137.377239 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -48.945 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: 409 Temperature: 1.250000 Total energy: -566.830496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077845 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.000 local terms energy: -143.072079 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.024 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: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -539.293185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.293185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.849577 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.112 local terms energy: -136.446717 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -522.785117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.353103 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.010 local terms energy: -127.812368 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -46.267 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: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -606.820735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.920949 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.003 local terms energy: -165.366367 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.652 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: 410 Temperature: 0.950000 Total energy: -605.773690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294196 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.001 local terms energy: -164.937706 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.000 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -599.067152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.067152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.165934 (E_RNA) where: Base-Base interactions energy: -450.901 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.177 local terms energy: -148.203472 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -587.667501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.667501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738094 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -156.278316 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -585.288579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.288579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426221 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.002 local terms energy: -162.874408 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -573.823716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130052 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.003 local terms energy: -140.925715 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -575.671525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.889671 (E_RNA) where: Base-Base interactions energy: -428.744 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.009 local terms energy: -147.136518 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -48.868 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -549.157013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.518030 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.001 local terms energy: -153.043644 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -557.382893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.382893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677629 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.003 local terms energy: -138.191963 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -523.741905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.741905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.886156 (E_RNA) where: Base-Base interactions energy: -384.295 where: short stacking energy: -144.178 Base-Backbone interact. energy: 1.910 local terms energy: -141.500298 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -48.429 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -603.339867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.409289 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.001 local terms energy: -163.013448 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.655 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -604.559350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.559350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644291 (E_RNA) where: Base-Base interactions energy: -449.737 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.000 local terms energy: -156.903509 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.978791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185264 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.211 local terms energy: -164.330054 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -51.875 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: 411 Temperature: 1.050000 Total energy: -600.369879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570185 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.002 local terms energy: -157.072327 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -584.399685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.399685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702455 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.001 local terms energy: -152.572265 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -580.603155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024956 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.002 local terms energy: -153.066893 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.461 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -581.299857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795771 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -167.812 Base-Backbone interact. energy: 0.762 local terms energy: -152.566706 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -560.958998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.958998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269966 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.512 local terms energy: -141.932360 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.555 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: 411 Temperature: 1.300000 Total energy: -545.409686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.409686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677939 (E_RNA) where: Base-Base interactions energy: -405.288 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.002 local terms energy: -140.387868 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -44.088 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: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -531.077713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.077713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473326 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.020 local terms energy: -127.451823 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -42.138 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: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -613.162122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.162122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.358829 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -176.384 Base-Backbone interact. energy: -0.042 local terms energy: -167.390509 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.895 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -606.603201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.603201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.661982 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.001 local terms energy: -164.900670 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -589.205789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480931 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.280 local terms energy: -153.224697 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -595.460494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992685 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.005 local terms energy: -163.316169 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -597.738697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.738697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369758 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.449 local terms energy: -164.765441 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -581.114597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392726 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.004 local terms energy: -160.021053 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.756 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -568.080575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425737 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.001 local terms energy: -144.918326 where: bonds (distance) C4'-P energy: -9.281 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -49.594 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: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -570.786753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229434 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -168.913 Base-Backbone interact. energy: 1.104 local terms energy: -151.068415 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -549.539875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.539875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.985895 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.015 local terms energy: -130.174316 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -49.041 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: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -534.662916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.662916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.995167 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.078 local terms energy: -139.507954 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -611.081875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.081875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.218866 (E_RNA) where: Base-Base interactions energy: -452.697 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.000 local terms energy: -158.521471 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -598.221679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.515359 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.000 local terms energy: -161.719490 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -595.553276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784184 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.123 local terms energy: -156.313453 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -581.930645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.080741 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.020 local terms energy: -153.084503 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -582.885809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992942 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.004 local terms energy: -151.157041 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -51.062 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -582.512956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742392 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.043 local terms energy: -158.307761 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.490 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -562.367771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.367771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593248 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.122 local terms energy: -137.718486 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.162 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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -573.751744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122186 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.587 local terms energy: -151.886382 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.297 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -546.769373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.769373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326918 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.043 local terms energy: -145.542806 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -541.666996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.922835 (E_RNA) where: Base-Base interactions energy: -415.687 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.004 local terms energy: -126.567880 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -610.022698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.022698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.229242 (E_RNA) where: Base-Base interactions energy: -445.494 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.001 local terms energy: -164.733313 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -52.826 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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -602.477894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653463 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.001 local terms energy: -161.174510 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -591.118406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.376997 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.004 local terms energy: -162.777025 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -48.463 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: 414 Temperature: 1.050000 Total energy: -579.868470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.208502 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.001 local terms energy: -158.064079 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -576.651351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931089 (E_RNA) where: Base-Base interactions energy: -427.824 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.157 local terms energy: -148.950354 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -570.202478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479115 (E_RNA) where: Base-Base interactions energy: -426.209 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.576 local terms energy: -143.694000 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -48.224 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -574.899789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345451 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.002 local terms energy: -157.498706 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -569.492265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718136 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.005 local terms energy: -145.635996 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -556.798616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.798616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743084 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.005 local terms energy: -143.257384 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -536.295631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.656884 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.404 local terms energy: -133.099438 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -605.327799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.327799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444331 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.043 local terms energy: -168.602428 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.171 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -609.299496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447678 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.003 local terms energy: -167.200262 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -50.862 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: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -602.434496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.434496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486549 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.001 local terms energy: -159.465994 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -584.422402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893779 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.001 local terms energy: -157.919054 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -577.102001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175151 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.244 local terms energy: -146.626498 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -48.677 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -565.990861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.354294 (E_RNA) where: Base-Base interactions energy: -420.469 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.009 local terms energy: -145.875775 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -583.975316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306030 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.003 local terms energy: -154.777581 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -557.914768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052381 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.426 local terms energy: -141.234157 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -46.471 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -561.485977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.485977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208157 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.001 local terms energy: -143.630889 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.199 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -541.372620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.372620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.659273 (E_RNA) where: Base-Base interactions energy: -412.533 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.089 local terms energy: -129.222222 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -609.511047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.718904 (E_RNA) where: Base-Base interactions energy: -448.317 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.042 local terms energy: -161.360076 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -602.167756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.167756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.295329 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.003 local terms energy: -164.199372 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -591.398230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756766 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.002 local terms energy: -153.510110 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -597.105779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215733 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.730659 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -576.935813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089630 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.002 local terms energy: -152.604635 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -51.591 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -574.302487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.302487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694078 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.008 local terms energy: -147.612710 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.842 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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -550.982292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149230 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.298 local terms energy: -149.521608 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -564.331297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530664 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.242 local terms energy: -142.476643 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -51.364 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: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -554.097861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.097861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.920883 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.007 local terms energy: -151.275503 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -537.053998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.053998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.440745 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.003 local terms energy: -129.539791 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.382549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431209 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -176.616 Base-Backbone interact. energy: -0.001 local terms energy: -162.414146 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -50.208 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -593.547224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.547224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670369 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.004 local terms energy: -164.357326 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -51.999 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -598.068114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347207 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.002 local terms energy: -167.922177 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -47.545 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -595.486371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677301 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.002 local terms energy: -162.225703 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -580.271127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600904 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.001 local terms energy: -141.302923 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -47.362 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -570.027881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.027881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190739 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.009 local terms energy: -154.489358 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -47.218 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -563.578904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.131268 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.240 local terms energy: -148.061719 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -572.045556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511297 (E_RNA) where: Base-Base interactions energy: -417.588 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.921585 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -566.532350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.751273 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.001 local terms energy: -145.616166 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -47.639 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -527.267498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.267498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.700043 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.163 local terms energy: -122.987258 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -601.045780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.246014 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.000 local terms energy: -157.098142 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -599.839949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.839949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207497 (E_RNA) where: Base-Base interactions energy: -436.740 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.001 local terms energy: -163.467088 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -602.074772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.074772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.397152 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.001 local terms energy: -166.036469 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -51.670 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -590.473996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731053 (E_RNA) where: Base-Base interactions energy: -441.805 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.124 local terms energy: -148.801911 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -593.942114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.942114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.373000 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.041 local terms energy: -161.056511 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.584 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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -576.563932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.120776 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.003 local terms energy: -149.575067 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.497 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -560.304699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.304699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733444 (E_RNA) where: Base-Base interactions energy: -419.262 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.002 local terms energy: -141.469340 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -561.833417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.223200 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -155.627 Base-Backbone interact. energy: 0.486 local terms energy: -154.510624 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.193 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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -549.734109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.734109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152237 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.001 local terms energy: -142.788815 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -547.482841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.482841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618694 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.245 local terms energy: -129.709129 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -600.732987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749383 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.002 local terms energy: -168.250620 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -599.810370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185817 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.004 local terms energy: -167.590204 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -599.973924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.100388 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.290 local terms energy: -160.830175 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -585.252986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610718 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.005 local terms energy: -154.212337 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -584.689232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913479 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.001 local terms energy: -144.502872 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -566.618487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.881724 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.000 local terms energy: -149.300436 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -562.489536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030990 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -137.579670 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -571.758461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881442 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -156.532 Base-Backbone interact. energy: 0.691 local terms energy: -161.611714 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -550.767360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.767360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.065314 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.019 local terms energy: -134.853954 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -47.824 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -529.774355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.530559 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.107 local terms energy: -126.797501 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -609.085224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.085224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.372188 (E_RNA) where: Base-Base interactions energy: -449.322 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.001 local terms energy: -160.048977 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.541 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -600.456330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.456330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547456 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.001 local terms energy: -159.105223 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -591.577276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.577276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783953 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.159 local terms energy: -166.421666 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -584.828216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070400 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.001 local terms energy: -152.458850 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.389 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: 420 Temperature: 1.100000 Total energy: -592.962821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192836 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.002 local terms energy: -159.868820 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.833 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: 420 Temperature: 1.150000 Total energy: -562.276725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463774 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.001 local terms energy: -156.885861 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -576.578173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.095267 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.001 local terms energy: -143.888941 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -49.572 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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -557.345087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.345087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705135 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.002 local terms energy: -135.312283 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -552.367950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.367950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.636351 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.003 local terms energy: -133.515471 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.696 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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -531.601238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.869236 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.005 local terms energy: -122.063079 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -604.136264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.136264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.337649 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.001 local terms energy: -160.831610 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -50.827 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -604.971640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.971640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221068 (E_RNA) where: Base-Base interactions energy: -443.554 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.001 local terms energy: -161.666150 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -588.634015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891382 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.000 local terms energy: -149.689134 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -588.577173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.608422 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.013 local terms energy: -160.584222 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -580.519027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.519027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732598 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -152.364019 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -575.492652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137857 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.170 local terms energy: -147.983969 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -566.254464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356153 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.416 local terms energy: -141.907979 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -46.924 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -569.008408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.562313 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.002 local terms energy: -149.890617 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -549.643054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.643054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.257135 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.003 local terms energy: -142.792809 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -544.019363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.533334 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.002 local terms energy: -139.982947 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -604.572641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.572641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.994101 (E_RNA) where: Base-Base interactions energy: -445.573 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.003 local terms energy: -159.574838 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -609.114063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.114063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.184585 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.002 local terms energy: -172.088410 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.432 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -597.166029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.408395 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.001 local terms energy: -163.525987 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -591.137025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391326 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.001 local terms energy: -158.595482 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -587.653264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.990312 (E_RNA) where: Base-Base interactions energy: -437.472 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.001 local terms energy: -150.517796 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -578.090042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.090042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.130020 (E_RNA) where: Base-Base interactions energy: -429.738 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.002 local terms energy: -148.390231 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -563.270184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.270184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003092 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.004 local terms energy: -150.704618 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -570.341755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.341755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.887309 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.006 local terms energy: -146.235374 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -555.654542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.129929 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.008 local terms energy: -146.716528 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -533.972536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.972536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.615534 (E_RNA) where: Base-Base interactions energy: -401.578 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.018 local terms energy: -133.019184 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -604.735427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.044331 (E_RNA) where: Base-Base interactions energy: -445.707 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.043 local terms energy: -159.294829 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -51.467 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: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -607.348914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.348914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.412562 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.042 local terms energy: -165.410235 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -51.989 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -594.994659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355010 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.002 local terms energy: -161.787718 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -601.492505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665126 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -174.666 Base-Backbone interact. energy: -0.122 local terms energy: -164.670608 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.202 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -586.629380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048365 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.239 local terms energy: -147.845012 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -573.145905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.145905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247565 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.007 local terms energy: -144.351031 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -557.452906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731115 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.002 local terms energy: -148.099573 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.179 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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -564.845230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.845230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016930 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.002 local terms energy: -133.193071 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -47.476 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -542.790901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.790901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312257 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.041 local terms energy: -130.831237 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -46.844 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -523.469018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.469018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.939166 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.014 local terms energy: -128.792267 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -608.686844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.907595 (E_RNA) where: Base-Base interactions energy: -440.207 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.006 local terms energy: -168.961765 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -608.160104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.160104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.531982 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -170.788088 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.397 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -599.874050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236875 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.001 local terms energy: -161.048207 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.306 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -587.375468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790891 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.001 local terms energy: -156.474880 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -579.173761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.509970 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.003 local terms energy: -147.540979 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -568.813095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136501 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.003 local terms energy: -150.571130 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.331 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: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -565.610604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841520 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.003 local terms energy: -146.653093 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -557.958978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.151773 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.239 local terms energy: -144.876563 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.200 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -554.919906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038601 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.029 local terms energy: -146.755605 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -48.940 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: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -531.105995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.105995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.662942 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.455 local terms energy: -127.252393 where: bonds (distance) C4'-P energy: -7.419 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.900646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.900646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.009947 (E_RNA) where: Base-Base interactions energy: -448.691 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.008 local terms energy: -164.311409 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -52.065 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.543049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.807140 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.004 local terms energy: -171.479968 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -601.968509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173440 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.001 local terms energy: -162.635104 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.487 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -587.078363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325010 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.003 local terms energy: -159.557314 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -582.718431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796776 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.280 local terms energy: -159.285257 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -572.406920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.406920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.199706 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.056155 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.318 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -558.211343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699865 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.043 local terms energy: -137.018233 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -557.091369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.091369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.179432 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.008 local terms energy: -144.165409 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -565.913649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.913649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273732 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.010 local terms energy: -148.455021 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -49.655 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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -532.330991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.330991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.890544 (E_RNA) where: Base-Base interactions energy: -392.461 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.002 local terms energy: -140.427455 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.071 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -601.917497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.917497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096992 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.001 local terms energy: -159.762408 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -602.783864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990917 (E_RNA) where: Base-Base interactions energy: -443.288 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.001 local terms energy: -159.701029 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -600.122093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361856 (E_RNA) where: Base-Base interactions energy: -443.172 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -157.189109 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.369 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: 426 Temperature: 1.050000 Total energy: -597.146795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426631 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.294 local terms energy: -159.676941 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -579.126128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.126128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404067 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.003 local terms energy: -150.893367 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.329 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -568.413104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876993 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.372 local terms energy: -149.820717 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -556.031016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488496 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.002 local terms energy: -145.901967 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -555.990369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157322 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.159 local terms energy: -139.949635 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -562.624166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689742 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.122 local terms energy: -146.146173 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.179 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -545.615473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.179468 (E_RNA) where: Base-Base interactions energy: -415.134 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.003 local terms energy: -131.043002 where: bonds (distance) C4'-P energy: -9.079 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -47.472 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -603.928422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.928422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122456 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.124 local terms energy: -167.984547 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -605.213796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418878 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.000 local terms energy: -167.086328 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.045624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.045624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.277696 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.001 local terms energy: -163.159073 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -51.686 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -589.098125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309568 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.069 local terms energy: -159.318483 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.358 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: 427 Temperature: 1.100000 Total energy: -584.228389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.228389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572960 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.005 local terms energy: -153.185935 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.663 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -580.395973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.395973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781959 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.004 local terms energy: -157.641752 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -572.209374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582517 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.094 local terms energy: -155.519176 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -47.994 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -564.148185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411614 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.575 local terms energy: -141.759045 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.263 (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: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -557.229517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.229517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988583 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.166 local terms energy: -143.218743 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -555.199723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.682056 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.004 local terms energy: -137.940776 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -49.584 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -612.044179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.044179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.208132 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.293 local terms energy: -170.352828 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.982 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: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -598.559995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.650152 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.001 local terms energy: -160.706691 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -51.882 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -597.308779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.308779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.379099 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.002 local terms energy: -158.260877 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -589.531174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.531174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031603 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.160 local terms energy: -155.775045 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -49.028 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -580.439251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.783189 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.001 local terms energy: -146.104948 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -586.718944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.951874 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.014 local terms energy: -156.765707 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -572.442851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537999 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.239 local terms energy: -147.581217 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -560.874229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.874229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342456 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.005 local terms energy: -142.294853 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -557.674123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.674123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986684 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.001 local terms energy: -141.251168 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.590 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -537.507120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.507120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.759786 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.093 local terms energy: -141.218558 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -45.717 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -612.902236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.902236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.050164 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.001 local terms energy: -168.056951 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.019 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -607.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107843 (E_RNA) where: Base-Base interactions energy: -447.048 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.001 local terms energy: -160.058591 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.405 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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -601.402314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728892 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.174 local terms energy: -161.229451 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.069 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: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -601.333676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.333676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.380625 (E_RNA) where: Base-Base interactions energy: -449.703 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.238 local terms energy: -151.439459 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -584.653840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.653840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986107 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -156.388336 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -574.473988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955958 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -156.095419 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -576.705238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778258 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.003 local terms energy: -150.701456 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.897 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: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -567.626090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.824528 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.000 local terms energy: -147.867906 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -543.784129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.784129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527424 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.334 local terms energy: -131.055148 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -546.027815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.027815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386288 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.305 local terms energy: -137.891698 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -47.931 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: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -613.011428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.011428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.140750 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.001 local terms energy: -170.449928 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -52.968 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -598.983401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.983401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.276364 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.001 local terms energy: -156.578168 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -597.252912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685958 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.001 local terms energy: -158.998401 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -590.806284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.806284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.987621 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.007 local terms energy: -159.824089 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -589.617645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.617645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027364 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -169.171 Base-Backbone interact. energy: 2.490 local terms energy: -159.911268 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -567.431586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.987166 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.010 local terms energy: -143.402386 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -573.390936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882433 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.041 local terms energy: -155.423177 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -544.996176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.996176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.477223 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.002 local terms energy: -133.988931 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -548.174979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.174979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.376932 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.001 local terms energy: -141.628462 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -551.314929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.599780 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.004 local terms energy: -133.494982 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -46.836 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -611.795647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.795647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.952751 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.001 local terms energy: -168.696653 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -51.058 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -596.205489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.205489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545506 (E_RNA) where: Base-Base interactions energy: -433.334 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.576 local terms energy: -162.636141 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -601.687774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.060850 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.003 local terms energy: -164.997123 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -51.969 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -600.190937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254965 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -166.954 Base-Backbone interact. energy: 0.478 local terms energy: -164.228121 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -597.330986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.330986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772362 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.000 local terms energy: -160.151338 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -572.159419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.159419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267071 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.042 local terms energy: -153.463260 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -561.615132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.615132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674632 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.069 local terms energy: -127.913088 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -566.906178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414680 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.495 local terms energy: -148.678296 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -563.629150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.211830 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.003 local terms energy: -143.368778 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.583 (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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -549.078020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269871 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.223 local terms energy: -130.299720 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -45.359 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: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -606.964077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.237932 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.042 local terms energy: -159.658436 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -50.677 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: 432 Temperature: 0.950000 Total energy: -604.519754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.640582 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.002 local terms energy: -168.387504 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -599.063574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347531 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.434 local terms energy: -161.261769 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.568 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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -591.389860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.389860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.521012 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.008 local terms energy: -159.389660 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -564.766951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.766951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.931114 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.001 local terms energy: -140.796877 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -588.609537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851204 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.001 local terms energy: -163.225755 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -558.669079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.669079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.950160 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.045 local terms energy: -141.118957 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -566.390720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.390720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996160 (E_RNA) where: Base-Base interactions energy: -414.955 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.000 local terms energy: -152.041161 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -51.153 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -551.090219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.395276 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.010 local terms energy: -135.857395 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -553.253008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.253008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705299 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.030 local terms energy: -150.187370 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.730 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: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -616.710061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.710061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.859926 (E_RNA) where: Base-Base interactions energy: -446.528 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.001 local terms energy: -170.330895 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -601.510653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592073 (E_RNA) where: Base-Base interactions energy: -445.637 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.129 local terms energy: -155.825334 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -601.515359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792719 (E_RNA) where: Base-Base interactions energy: -435.693 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.003 local terms energy: -166.096515 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.528 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -593.347277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.347277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747234 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.009 local terms energy: -163.095563 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -577.472691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897217 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.001 local terms energy: -150.817683 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.489 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -582.513823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.513823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763051 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.024 local terms energy: -155.676231 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -583.917498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.917498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077938 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.289 local terms energy: -160.791278 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -568.684870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.798109 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.006 local terms energy: -151.584121 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -50.403 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -556.140763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.442276 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.004 local terms energy: -145.543012 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -559.684851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.684851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025549 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.017 local terms energy: -144.393669 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.533 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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -607.643124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.643124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959714 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.000 local terms energy: -161.656944 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -604.944857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.944857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266558 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.575 local terms energy: -167.671747 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -593.562516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127422 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.002 local terms energy: -159.592208 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -594.552231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.552231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898735 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.158 local terms energy: -159.468639 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -590.353525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.353525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.506592 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.000 local terms energy: -158.351426 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -50.392 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -569.624760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.624760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852929 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.002 local terms energy: -144.215757 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -46.651 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -576.287311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.493301 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.001 local terms energy: -143.826289 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.184 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: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -572.144801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431059 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.005 local terms energy: -149.442224 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -558.104507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.104507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407367 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -154.636 Base-Backbone interact. energy: 0.075 local terms energy: -144.348086 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -47.641 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: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -540.353256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732754 (E_RNA) where: Base-Base interactions energy: -409.574 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.054 local terms energy: -131.104101 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -47.284 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.282320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.282320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.495163 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.001 local terms energy: -167.078559 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -52.288 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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -602.066590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.066590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.570338 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.001 local terms energy: -167.893926 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -607.293225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.293225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498662 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.280 local terms energy: -164.291374 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -52.284 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: 435 Temperature: 1.050000 Total energy: -594.701192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923423 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.003 local terms energy: -157.243350 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -47.411 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -587.131259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391644 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.123 local terms energy: -153.159122 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -51.090 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: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -585.429136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598593 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.002 local terms energy: -155.969078 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.588 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -565.908425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332977 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.001 local terms energy: -152.014588 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -574.065274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852417 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.002 local terms energy: -156.469063 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -537.589796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.589796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715048 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -151.489 Base-Backbone interact. energy: 0.005 local terms energy: -140.389745 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -546.681652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.681652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.085769 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.011 local terms energy: -138.717041 where: bonds (distance) C4'-P energy: -10.093 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) out arg RESULTS//1/H148-31da6a91_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -613.957672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.957672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.333268 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.045 local terms energy: -170.991795 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -611.920812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109351 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.003 local terms energy: -164.185961 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -591.753476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970012 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.005 local terms energy: -167.141288 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.641 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -601.192540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.667816 (E_RNA) where: Base-Base interactions energy: -445.746 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.172 local terms energy: -155.749313 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -579.354680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735615 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.042 local terms energy: -149.492772 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -579.484941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.484941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611179 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.126 local terms energy: -154.327543 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -572.067052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.067052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573377 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.001 local terms energy: -142.384913 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.038 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: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -567.723275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807291 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.631 local terms energy: -142.452176 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -552.981637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.981637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.221414 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -164.860 Base-Backbone interact. energy: 0.039 local terms energy: -131.952912 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.615 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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -546.331553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.331553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.838568 (E_RNA) where: Base-Base interactions energy: -406.628 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.247 local terms energy: -139.963628 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -49.998 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)